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[M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1C=C[C@@H]([C@H]1CCC(CCCCC)=O)C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,15-16,18H,2-3,5-6,8-11,13-14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1 INCHIAUX=GCYWVCQBMLYQGZ-BFVRRIQPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428299 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428299 SCANS=1 50.589306 12424.65332 53.204002 9574.71875 55.123119 30703.050781 56.026619 1898.67981 57.034271 7018450.5 58.037769 243716.625 59.013592 5767108.0 60.017174 79896.28125 61.039921 13587.670898 61.988136 1062966.25 63.950871 4210.530273 65.039879 95763.523438 67.057053 262972.90625 68.015076 2330.16333 69.034225 175814.40625 70.467575 1093.445068 71.041382 965285.375 72.054199 4623.51123 73.021759 65455.636719 75.010284 2575.685791 79.048058 85917.289062 80.028084 2182123.25 81.035873 2592910.25 82.039314 121301.6875 83.051758 1108771.25 84.054573 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13_14_dihydro_15_keto_tetranor_PGD2__1_69 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@H]([C@@H]([C@H]1CCC(CCCCC)=O)CCC(O)=O)CC1=O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 INCHIAUX=CIXGXJHOQWHINC-NFAWXSAZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428300 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428300 SCANS=1 50.205357 4730.867188 51.000908 4041.036865 51.590748 737.230713 52.342716 820.171753 53.216206 4722.024414 54.011223 3267.53125 55.02737 27997.234375 56.02676 2601.495117 57.034821 2677245.75 58.036282 65348.132812 59.014038 35749500.0 60.017235 806749.9375 61.017284 163219.859375 61.988529 50145.40625 62.610794 8084.435547 65.001831 29800.787109 65.925339 6481.31543 67.01947 1011521.4375 68.020897 41799.609375 69.032639 473522.0 71.015739 13541404.0 72.018555 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284.287903 18475.802734 295.17572 41300.019531 297.191833 18172.791016 313.19101 6046.446777 314.192719 946.817017 318.434875 5408.819824 END IONS BEGIN IONS TITLE=CCMSLIB00011428301 PEPMASS=297.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13_14_dihydro_15_keto_tetranor_PGE2__1_82 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC(CC[C@H]([C@H]1CCC(O)=O)[C@H](O)CC1=O)=O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 INCHIAUX=FGACPXKRXBKDQL-MGPQQGTHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428301 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428301 SCANS=1 50.018093 4823.445312 53.027119 58450.285156 54.380116 2963.501465 55.083988 1292.361938 56.229172 19177.632812 57.034401 2722689.25 58.061234 98983.773438 59.013824 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372.278992 251371.46875 373.29541 3644679.25 374.296906 787965.6875 375.295227 102597.21875 408.279266 10488.921875 END IONS BEGIN IONS TITLE=CCMSLIB00011428304 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13_14_dihydro_PGE1__2_37 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1[C@H](CCCCCCC(OC)=O)[C@@H](CC[C@@H](O)CCCCC)[C@H](O)C1 INCHI=InChI=1S/C21H38O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h16-18,20,22,24H,3-15H2,1-2H3/t16-,17+,18+,20+/m0/s1 INCHIAUX=WWCDWHSPGWIYEH-JRBPQWBISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428304 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428304 SCANS=1 51.530075 936.169373 52.414444 3616.472656 53.16048 1021.18573 54.153709 2516.723389 56.069687 2123.035645 57.03442 35158.414062 58.384834 1026.523193 59.013889 2255683.75 60.017246 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2999.576416 421.840546 2988.404541 END IONS BEGIN IONS TITLE=CCMSLIB00011428323 PEPMASS=371.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15_19_hydroxy_PGF1alpha__0_86 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@H](CCCCCCC(O)=O)[C@@H](/C=C/[C@H](O)CCC[C@H](O)C)[C@H](O)C1 INCHI=InChI=1S/C20H36O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-19,21-24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15-,16-,17-,18+,19-/m1/s1 INCHIAUX=JRNZEGAFLBTZDT-AFMCRJLRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428323 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428323 SCANS=1 50.275295 6575.734863 53.831459 4053.958984 54.382408 750.21991 55.757225 9356.876953 57.034077 504486.4375 58.001411 46614.28125 59.013588 2317135.0 60.017128 23458.273438 60.99675 7294.285156 61.988503 63417.847656 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380.809296 1388.990356 401.309143 25517.318359 END IONS BEGIN IONS TITLE=CCMSLIB00011428334 PEPMASS=333.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15_keto_PGA1__3_01 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1[C@H](CCCCCCC(O)=O)[C@@H](/C=C/C(CCCCC)=O)C=C1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1 INCHIAUX=YKXHFAJZOFTAOC-DTXSUPOZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428334 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428334 SCANS=1 51.09716 10160.623047 53.039459 4745.642578 54.508049 33111.296875 55.018749 11801.224609 57.034077 8404762.0 58.037643 298412.09375 59.013741 11212606.0 60.0172 257523.34375 61.01833 20202.402344 61.988434 3283867.0 63.45718 5023.960449 64.513123 18544.673828 65.039879 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278.245575 28341878.0 279.246094 3028715.75 280.251282 216678.34375 281.265045 4834.5 283.283569 170454.953125 293.239929 746560.75 294.238342 134943.21875 295.255005 79244592.0 296.258484 15959062.0 297.186249 25818920.0 298.18634 4518666.0 299.173248 1272904.625 300.181641 214948.21875 309.180145 277827.78125 310.17807 22004.015625 311.195374 4061583.25 312.203094 765696.0 313.194611 197744.453125 314.155396 14379.614258 317.234497 6961.117676 END IONS BEGIN IONS TITLE=CCMSLIB00011428423 PEPMASS=293.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9_HOTrE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIAUX=RIGGEAZDTKMXSI-MEBVTJQTSA-N 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IONS TITLE=CCMSLIB00011428447 PEPMASS=333.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGB2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1C(C/C=C\CCCC(O)=O)=C(/C=C/[C@@H](O)CCCCC)CC1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 INCHIAUX=PRFXRIUZNKLRHM-HKVRTXJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428447 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428447 SCANS=1 50.575089 6702.479492 51.533054 3949.773682 52.182697 3876.635254 53.000763 5711.978027 54.318859 4308.338379 55.01844 9453.719727 55.559135 673.882263 56.1446 4712.75 57.034443 5870186.0 58.035641 189562.328125 59.013622 8908286.0 60.017212 210043.546875 61.008186 23477.492188 61.988853 1072475.0 63.992966 4149.665527 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2588.556152 311.356171 7317.438965 315.226013 6699726.0 316.225494 1399236.75 317.231842 180106.03125 318.232422 5596.557129 320.942047 1068.825928 322.941406 13118.692383 325.935242 1326.853516 328.585754 5196.872559 329.259003 1924.470093 331.216858 23312.074219 333.237762 5950173.0 334.242767 1298186.5 335.243896 195750.390625 339.18573 1693.514893 340.898376 6127.912109 342.161804 8326.485352 353.266724 97908.757812 354.264252 13239.685547 355.239594 5426.566406 369.258728 2742.717773 401.302887 21672.023438 405.825012 3383.620361 421.650909 5685.230469 END IONS BEGIN IONS TITLE=CCMSLIB00011428448 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGD1 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC(O)/C=C/[C@H]1C(=O)CC(O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=CIMMACURCPXICP-PNQRDDRVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428448 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011428448 SCANS=1 51.306248 13223.12793 53.294254 10513.722656 54.72028 13076.379883 57.033287 575562.125 58.004902 22137.125 59.014294 7716767.5 60.048382 212512.515625 60.720505 30452.994141 61.988674 25074.193359 63.396412 9639.706055 65.040161 104265.328125 67.055725 909930.25 68.011177 39000.875 69.035217 407724.5 71.018272 906053.875 73.030258 159262.203125 79.056412 12528.421875 80.028107 349541.34375 81.0364 906726.4375 83.052109 5336334.0 84.055153 282437.5625 85.059662 849343.5 86.055489 39204.164062 87.058311 217524.453125 88.456764 8685.459961 93.044914 380052.1875 93.886749 27407.736328 95.052567 1897153.625 96.055901 81799.398438 97.06739 2085517.125 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289.241974 842637.625 290.243256 161916.0 291.254242 62165.558594 293.235168 92445.0 297.204956 16314.911133 299.224854 2646976.0 300.230743 585037.875 301.21463 48645.007812 307.250183 33913.382812 315.222992 253326.9375 316.223663 16455.837891 317.238647 49765156.0 318.242004 10848083.0 319.245453 1441461.25 320.245972 118358.5 331.287292 3673.885986 335.255402 2543989.25 336.260498 545518.125 337.257385 66224.710938 353.262604 25480.214844 END IONS BEGIN IONS TITLE=CCMSLIB00011428462 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGH2__2_14 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=C(/C=C\CCCC(O)=O)[C@@H]1[C@@H](/C=C/[C@H](CCCCC)O)[C@]2(C[C@@]1(OO2)[H])[H] 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Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\CC(O1)C1C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431263 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431263 SCANS=1 57.034599 2200000.0 58.006001 290000.0 59.013901 27000000.0 65.039803 190000.0 67.055298 1600000.0 69.034599 2800000.0 71.013901 1600000.0 71.050201 130000.0 73.029503 3100000.0 81.034698 83000.0 81.070999 71000.0 83.050301 1700000.0 85.029701 84000.0 91.055298 210000.0 92.308403 220000.0 93.034599 490000.0 93.070999 730000.0 95.045403 130000.0 95.050301 14000000.0 95.056396 120000.0 97.066002 300000.0 99.045197 73000.0 105.070999 89000.0 106.042397 290000.0 107.050301 410000.0 107.0867 1500000.0 108.057999 220000.0 109.066002 330000.0 111.045097 180000.0 117.071098 73000.0 119.050301 220000.0 119.086601 2500000.0 121.0578 64000.0 121.065903 8200000.0 121.093399 120000.0 121.102303 12000000.0 121.109703 84000.0 123.081703 78000.0 131.086502 650000.0 133.065903 550000.0 133.102295 3700000.0 135.081604 18000000.0 135.108597 88000.0 135.117905 7400000.0 137.097198 1900000.0 145.102295 250000.0 147.081497 460000.0 147.117996 2000000.0 149.097198 7100000.0 149.133606 6100000.0 151.1129 220000.0 153.092102 68000000.0 159.118195 130000.0 161.133606 5600000.0 163.076401 680000.0 163.149399 100000.0 165.091995 2000000.0 165.128601 93000.0 167.107605 170000.0 173.133408 720000.0 175.149307 340000.0 176.084 100000.0 177.128494 280000.0 181.087204 1200000.0 187.149002 130000.0 189.128601 1400000.0 189.164902 97000.0 190.136307 1500000.0 191.144196 430000.0 193.086899 730000.0 194.094803 780000.0 205.160095 52000.0 209.118698 54000.0 227.180695 1300000.0 245.190704 230000.0 253.196106 190000.0 281.227112 2100000.0 299.238708 340000.0 343.227905 76000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431264 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-epi-10-F4t-NeuroP [M-H]- PI=JM. Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=JXCVDPPSQVTMJG-CQZHOLLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431265 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431265 SCANS=1 54.047298 3200.0 57.0331 120000.0 57.124199 3800.0 59.0093 8500.0 59.009899 7200.0 59.012299 770000.0 59.016899 3700.0 59.944599 1500.0 62.037102 2900.0 65.0382 9100.0 68.918503 1700.0 69.032997 67000.0 71.012299 190000.0 71.048897 15000.0 73.666496 3200.0 74.107101 3600.0 74.1548 3400.0 83.048698 130000.0 85.027901 2000.0 85.064598 3800.0 87.007301 20000.0 89.031898 3100.0 91.053802 4300.0 92.275299 19000.0 93.033203 70000.0 93.069603 12000.0 94.308296 1900.0 95.048599 33000.0 97.0644 34000.0 99.043404 12000.0 102.220703 4000.0 104.952499 29000.0 105.069603 3700.0 105.509102 1900.0 106.514801 3200.0 107.048599 3700.0 107.085098 160000.0 108.056503 18000.0 108.944298 4400.0 109.064499 73000.0 110.020302 16000.0 110.035797 5400000.0 111.0438 33000.0 111.080002 150000.0 112.450401 3300.0 113.059303 16000.0 113.095703 18000.0 116.927299 2000.0 119.047997 2000.0 119.085098 52000.0 119.372101 3600.0 120.088402 3600.0 121.064201 7300.0 121.100899 19000.0 121.472504 5300.0 122.641197 1900.0 123.070801 5000.0 123.080101 720000.0 125.095596 18000.0 127.074997 4700.0 131.085098 10000.0 132.141907 2100.0 133.1008 300000.0 134.071701 4000.0 135.043106 2300.0 135.070694 2500.0 135.080093 310000.0 135.116592 4100.0 136.051498 360000.0 137.095795 630000.0 137.106506 3800.0 139.074799 2000.0 139.111694 2000.0 146.960098 7900.0 147.116592 33000.0 148.087494 5400.0 149.095993 41000.0 151.111404 430000.0 153.042404 7600.0 153.0504 2800.0 153.057495 27000.0 153.064606 170000.0 153.070099 83000.0 153.090698 22000000.0 153.110992 110000.0 153.116196 150000.0 153.123993 41000.0 153.130905 5000.0 153.138397 11000.0 153.144806 6500.0 157.1008 2300.0 159.116592 1100000.0 160.1866 4200.0 161.095795 1400000.0 161.132202 25000.0 163.075195 110000.0 163.111801 69000.0 165.127502 24000.0 167.106201 8000.0 172.940201 2500.0 174.954697 100000.0 175.111404 15000.0 177.092102 5400.0 177.112305 15000.0 177.127304 570000.0 178.947601 19000.0 178.976303 15000.0 179.073303 12000.0 179.106598 3100000.0 179.123199 12000.0 179.139893 2400.0 180.114395 40000.0 181.085907 910000.0 181.102203 3600.0 185.132507 8400.0 187.111496 150000.0 187.149002 14000.0 189.127701 21000.0 189.164993 14000.0 191.143097 6800.0 193.121902 5900.0 197.117493 160000.0 200.879196 3100.0 203.144104 33000.0 205.104202 12000.0 205.122498 530000.0 206.130096 21000.0 207.1035 3900.0 207.929092 5300.0 217.158798 39000.0 218.908997 2100.0 221.117706 180000.0 221.153793 85000.0 221.173294 4600.0 225.164001 11000.0 227.144806 10000.0 228.151505 2400.0 240.928696 2600.0 241.195206 26000.0 243.174606 28000.0 243.211304 130000.0 246.161804 18000.0 247.170395 13000.0 253.195602 86000.0 260.934296 2100.0 264.135986 15000.0 269.226013 4600.0 271.206696 310000.0 279.211609 340000.0 287.201385 290000.0 289.217102 190000.0 297.18631 110000.0 297.22229 290000.0 302.844086 4300.0 308.907288 2400.0 313.180115 2700.0 313.216705 48000.0 315.15979 2800.0 315.196686 540000.0 315.231689 49000.0 323.201508 330000.0 330.838104 2600.0 331.175415 2600.0 333.207001 610000.0 333.247101 7000.0 341.180908 4200.0 341.211914 510000.0 359.222687 520000.0 370.252899 4200.0 377.134003 17000.0 377.233093 5600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431266 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15- INCHIAUX=DDCYKEYDTGCKAS-PMYRRKJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431266 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431266 SCANS=1 57.034599 1900000.0 59.013901 24000000.0 59.018398 33000.0 65.039703 340000.0 67.055397 790000.0 69.034599 3400000.0 71.013901 1800000.0 71.0504 110000.0 81.071098 240000.0 83.0504 1700000.0 85.066002 79000.0 91.055397 780000.0 92.307701 300000.0 93.034599 110000.0 93.071098 1100000.0 95.0504 530000.0 97.066002 500000.0 105.071198 350000.0 106.042503 41000.0 107.0504 94000.0 107.0867 3900000.0 109.066002 240000.0 115.055702 57000.0 117.071098 460000.0 119.050201 180000.0 119.0867 2300000.0 121.059097 92000.0 121.066002 11000000.0 121.074898 98000.0 121.102402 3400000.0 123.081596 35000.0 131.0867 340000.0 133.065994 180000.0 133.102402 4200000.0 135.081696 6600000.0 135.117996 7000000.0 135.127594 52000.0 137.086502 200000.0 137.097305 14000000.0 137.108093 89000.0 143.086594 810000.0 145.102402 730000.0 145.639603 47000.0 147.118103 2700000.0 149.133606 1500000.0 151.113205 220000.0 152.084198 130000.0 153.0439 56000.0 153.066101 190000.0 153.092194 140000000.0 153.117599 440000.0 154.095505 76000.0 159.117996 1400000.0 161.133606 48000000.0 163.076599 4900000.0 163.149307 950000.0 171.118103 82000.0 173.133499 1900000.0 175.1492 2600000.0 181.071793 120000.0 181.087204 17000000.0 185.133804 48000.0 187.149307 1300000.0 189.128693 3100000.0 189.164902 1800000.0 190.136505 2600000.0 191.144394 850000.0 197.118301 300000.0 199.149399 240000.0 201.164902 570000.0 205.160004 470000.0 206.897507 38000.0 213.164993 290000.0 227.180801 7600000.0 245.192093 30000.0 253.196396 560000.0 281.195587 250000.0 281.203308 27000.0 281.227509 18000000.0 281.259399 180000.0 299.23819 2300000.0 325.21759 2400000.0 343.22821 1100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431267 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431267 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431267 SCANS=1 57.034599 2300000.0 59.013901 10000000.0 65.039703 180000.0 67.055397 3700000.0 69.034599 3800000.0 71.013901 600000.0 71.050301 470000.0 81.034599 42000.0 83.0504 1100000.0 85.029602 88000.0 91.055496 400000.0 93.034698 240000.0 93.070999 1500000.0 95.050301 12000000.0 95.056396 89000.0 95.0867 480000.0 97.066002 430000.0 105.070999 490000.0 106.042702 140000.0 107.050201 96000.0 107.0867 1100000.0 108.058403 200000.0 109.066002 440000.0 111.081703 56000.0 117.071098 88000.0 119.0867 8900000.0 121.065903 140000.0 121.102402 49000000.0 131.0867 940000.0 133.092102 100000.0 133.102402 11000000.0 133.111801 55000.0 134.073502 120000.0 135.081696 250000.0 135.118103 8300000.0 143.086395 130000.0 145.066101 58000.0 145.102493 890000.0 146.961304 25000.0 147.081802 880000.0 147.117996 2900000.0 149.085098 140000.0 149.097305 16000000.0 149.106506 120000.0 149.121704 190000.0 149.133606 13000000.0 151.112701 140000.0 159.117996 220000.0 161.133606 690000.0 163.076599 1000000.0 165.078003 170000.0 165.092102 12000000.0 165.128693 230000.0 166.100006 370000.0 167.107697 280000.0 173.133606 2500000.0 174.955994 44000.0 175.149399 680000.0 176.084396 1000000.0 177.092697 42000.0 177.128693 1700000.0 187.149307 190000.0 189.1651 460000.0 191.144394 640000.0 193.087097 4300000.0 193.160294 88000.0 194.094894 4400000.0 203.144104 170000.0 206.897995 53000.0 209.082199 310000.0 209.118393 210000.0 226.084793 880000.0 227.180695 3400000.0 245.191299 990000.0 253.196304 480000.0 281.227509 7200000.0 299.238403 1100000.0 325.217804 1100000.0 343.228485 1400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431268 PEPMASS=361.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13,14-DiHDPA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=LINXWSBRRJSWHL-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431268 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431268 SCANS=1 57.034599 2900000.0 58.006001 6700000.0 59.013802 19000000.0 59.018299 49000.0 67.055397 190000.0 69.034599 1900000.0 71.013802 2100000.0 71.050301 1300000.0 72.993202 570000.0 73.029503 35000000.0 80.027 86000.0 81.034599 160000.0 83.050301 2500000.0 84.021797 230000.0 85.029503 2500000.0 85.066002 460000.0 87.045197 970000.0 91.022202 30000.0 92.308098 190000.0 93.034698 140000.0 93.071098 280000.0 95.050301 1600000.0 95.0867 230000.0 97.029503 180000.0 97.065903 2100000.0 99.045303 750000.0 105.0709 100000.0 106.042297 99000.0 107.0504 1100000.0 107.086601 2000000.0 109.065804 370000.0 110.037399 1100000.0 111.045197 1500000.0 111.081596 410000.0 113.060799 450000.0 119.0867 730000.0 121.066002 1300000.0 121.102303 4700000.0 123.081596 150000.0 125.060799 4900000.0 125.097198 84000.0 127.076401 260000.0 131.086594 990000.0 133.102295 1500000.0 135.081696 660000.0 135.117996 750000.0 137.097107 1500000.0 139.076508 1200000.0 139.112793 2200000.0 147.081696 450000.0 147.117905 2100000.0 149.097198 7200000.0 149.108307 65000.0 149.121399 290000.0 149.133499 19000000.0 149.145599 140000.0 151.112793 880000.0 153.091904 290000.0 153.128906 52000.0 157.011703 27000.0 159.117996 350000.0 161.097198 220000.0 161.133606 4000000.0 163.076599 450000.0 163.112503 24000.0 165.092102 960000.0 165.128204 220000.0 167.107697 15000000.0 167.121994 210000.0 171.117905 1200000.0 173.097 240000.0 173.133499 130000.0 175.112793 5100000.0 177.092102 1200000.0 177.128494 1500000.0 179.107803 790000.0 179.143997 3500000.0 180.965897 46000.0 181.123795 40000.0 183.139008 39000.0 187.112793 280000.0 187.1492 70000.0 189.128601 9100000.0 189.164795 140000.0 191.107895 2900000.0 191.143707 280000.0 193.086594 770000.0 193.095001 340000.0 193.123306 190000000.0 193.159607 1300000.0 193.169907 65000.0 194.126801 370000.0 195.139008 2800000.0 203.107803 70000.0 205.123398 5600000.0 206.130493 230000.0 207.139099 5500000.0 208.960907 1300000.0 215.107697 380000.0 221.118301 840000.0 223.134003 13000000.0 224.938797 760000.0 227.180603 640000.0 233.118301 2900000.0 233.154602 290000.0 234.1259 5800000.0 235.132401 31000.0 251.128799 4000000.0 281.227295 4700000.0 293.177887 53000.0 299.237915 1700000.0 325.217285 1900000.0 343.227905 4700000.0 361.238586 20000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431269 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13,14-EpDPA [M-H]- PI=JM. Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](/C=C/[C@@H](CCCCC)O)[C@H](CCCCC(O)=O)[C@@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=XHHYJZGDOMKLEE-ZRMZGJFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431270 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431270 SCANS=1 50.7705 2900.0 51.650398 4000.0 53.014801 2700.0 53.665798 1200.0 53.791401 3000.0 54.686401 3900.0 54.929798 4000.0 55.977001 4100.0 57.033199 50000.0 57.418301 2200.0 59.0093 8300.0 59.012199 1300000.0 59.703201 2800.0 60.314499 3600.0 60.991699 44000.0 67.262703 4700.0 68.8946 2500.0 69.032997 260000.0 69.630096 4500.0 69.744797 1500.0 70.001099 2700.0 70.280701 5000.0 70.797501 24000.0 71.012199 310000.0 71.015602 4800.0 71.025398 1400.0 75.259399 2600.0 76.001999 1600.0 77.189003 4900.0 77.302002 2700.0 77.455902 2500.0 80.0205 2600.0 81.804398 23000.0 81.861198 2600.0 83.048897 94000.0 84.379799 5300.0 85.023804 3000.0 85.028099 91000.0 85.064301 380000.0 85.644096 4600.0 87.007301 11000.0 87.6866 3500.0 90.932198 1600.0 91.470398 4500.0 91.847603 4500.0 92.274399 14000.0 92.751099 2900.0 93.069603 45000.0 95.048798 41000.0 96.796402 1400.0 97.0644 110000.0 99.0438 15000.0 99.079903 280000.0 102.947197 10000.0 105.069397 4700.0 109.0644 52000.0 111.043602 1600.0 111.080002 370000.0 111.086998 7000.0 113.058899 6900.0 113.095596 310000.0 116.926903 31000.0 119.085297 68000.0 119.110703 5100.0 121.100998 12000.0 123.080002 70000.0 125.059097 14000.0 125.095802 17000.0 127.111298 29000.0 128.930801 1500.0 130.371002 5600.0 135.080002 14000.0 137.095703 190000.0 138.202499 4600.0 139.111404 460000.0 140.014496 5400.0 141.127594 3400.0 143.070007 31000.0 145.101593 11000.0 146.937302 59000.0 146.959702 66000.0 147.116501 410000.0 153.090897 120000.0 153.127396 4900.0 153.434601 5700.0 155.069794 2200.0 155.106293 190000.0 159.279999 4400.0 159.909195 4200.0 163.111801 39000.0 165.090805 160000.0 165.103394 4800.0 165.127106 550000.0 166.993301 4400.0 167.128601 20000.0 167.142807 890000.0 167.156494 11000.0 168.632401 2700.0 169.158203 2100.0 173.095795 23000.0 174.954803 210000.0 174.968796 4800.0 175.148193 26000.0 177.091095 12000.0 178.976593 9300.0 179.850204 5000.0 181.122192 320000.0 181.1586 3200.0 183.085007 5800.0 183.101395 1600000.0 183.1362 9400.0 185.153503 520000.0 189.163803 15000.0 190.850998 5700.0 191.089203 9700.0 191.106705 1200000.0 191.179092 130000.0 193.122299 42000.0 193.140594 16000.0 193.158707 1100000.0 194.587097 3600.0 195.101196 21000.0 196.506699 3100.0 197.153595 4000.0 198.523605 1600.0 201.163101 10000.0 203.179398 160000.0 205.159195 21000.0 209.117401 2300000.0 209.190308 110000.0 211.169601 280000.0 212.635498 2900.0 213.007507 11000.0 219.1745 76000.0 221.1577 3400.0 221.167801 4500.0 221.190308 1100000.0 221.212601 7000.0 223.169693 5400.0 227.128006 160000.0 229.160294 6200.0 229.195297 710000.0 229.218399 6400.0 235.1698 96000.0 237.185303 540000.0 239.201004 170000.0 245.190704 9000.0 246.8647 3100.0 247.170197 180000.0 247.2061 1000000.0 247.232407 6400.0 247.490799 4300.0 249.267105 3000.0 253.179794 30000.0 255.172699 8400.0 255.196106 320000.0 256.717987 5200.0 259.119385 13000.0 261.326111 3100.0 263.173187 2800.0 263.201508 240000.0 265.105408 5400.0 265.180603 3500000.0 265.211395 89000.0 265.219086 24000.0 266.742401 3600.0 273.156006 9100.0 273.185913 920000.0 281.212006 46000.0 283.12561 47000.0 283.138794 15000.0 283.19101 13000000.0 283.255615 59000.0 283.273712 2500.0 291.162506 5400.0 291.196198 1700000.0 291.229492 15000.0 309.170288 9600.0 309.206787 2000000.0 309.243591 29000.0 321.287201 1800.0 327.112 4400.0 327.136688 17000.0 327.151794 11000.0 327.217194 11000000.0 327.297607 46000.0 334.834503 1800.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431271 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13-F1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](/C=C/[C@H](CCCCC)O)[C@H](CCCCC(O)=O)[C@@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=XHHYJZGDOMKLEE-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431271 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431271 SCANS=1 50.166302 2800.0 50.2131 5000.0 50.678001 2100.0 50.691898 4000.0 50.823002 3600.0 52.500599 3900.0 53.405399 3800.0 54.431702 2100.0 55.554199 2600.0 57.0331 69000.0 57.185799 2400.0 57.2005 2100.0 57.6003 2000.0 58.5994 2200.0 58.652599 1300.0 58.693699 2700.0 59.009201 10000.0 59.012199 1300000.0 59.022202 2900.0 60.991699 24000.0 67.652901 2500.0 69.032997 220000.0 69.522003 2700.0 70.7976 26000.0 71.012199 270000.0 71.048798 4500.0 72.927299 2900.0 76.410896 1500.0 77.222603 2900.0 80.279099 1500.0 81.804398 11000.0 82.406799 1900.0 83.048897 81000.0 85.028 97000.0 85.064301 390000.0 85.069 4300.0 87.007301 16000.0 91.054497 7500.0 92.274803 25000.0 93.069504 71000.0 95.048599 27000.0 97.0644 120000.0 99.0438 13000.0 99.079903 280000.0 102.947403 13000.0 104.183197 4500.0 105.069397 11000.0 107.048897 5000.0 107.084801 3700.0 107.151497 2800.0 109.064598 39000.0 111.080002 390000.0 113.095703 340000.0 116.063599 1800.0 116.926903 31000.0 118.076401 2500.0 119.085197 56000.0 121.063797 10000.0 121.100601 13000.0 122.985901 4200.0 123.080101 77000.0 125.059402 11000.0 125.095802 16000.0 125.403397 1500.0 126.9533 5400.0 127.111099 30000.0 130.3396 5100.0 135.0802 11000.0 137.095703 180000.0 139.111298 450000.0 139.121094 2400.0 141.127197 2100.0 143.069595 27000.0 145.101303 6100.0 146.937103 48000.0 146.959702 60000.0 147.079498 3300.0 147.116501 440000.0 147.128204 6300.0 149.095703 7400.0 149.625595 3500.0 151.111099 5500.0 153.090698 130000.0 155.070908 4100.0 155.1064 210000.0 163.112 39000.0 165.090805 160000.0 165.127106 540000.0 167.142899 870000.0 167.372696 5900.0 173.095901 20000.0 174.954803 210000.0 175.148407 42000.0 177.090607 15000.0 178.976593 9300.0 181.122101 310000.0 183.085495 13000.0 183.101501 1600000.0 185.153503 460000.0 189.163803 25000.0 190.851898 2800.0 191.089294 3500.0 191.106598 1200000.0 191.142197 3500.0 191.179306 140000.0 193.122299 76000.0 193.140503 9000.0 193.158707 1000000.0 195.101593 34000.0 198.728897 3300.0 201.164093 23000.0 203.179596 140000.0 205.158493 18000.0 208.056107 1800.0 209.117401 2200000.0 209.189896 81000.0 211.169495 270000.0 213.008301 12000.0 219.174393 83000.0 219.2117 8400.0 221.168198 11000.0 221.190308 1000000.0 221.212601 3800.0 224.041504 5400.0 224.139603 1500.0 227.128006 130000.0 229.061996 3900.0 229.1595 7700.0 229.177795 3100.0 229.195404 680000.0 229.218002 5600.0 235.169495 89000.0 237.185303 550000.0 239.200897 170000.0 243.176697 3900.0 245.190796 21000.0 247.170197 160000.0 247.2061 1100000.0 247.488907 5300.0 253.179901 39000.0 255.172699 21000.0 255.195999 320000.0 259.118408 12000.0 263.169586 4000.0 263.201294 220000.0 265.180603 3500000.0 265.20401 37000.0 265.211487 92000.0 265.219788 26000.0 273.185791 750000.0 281.212189 36000.0 283.12561 56000.0 283.139587 13000.0 283.19101 13000000.0 283.255615 64000.0 289.180908 14000.0 291.162506 12000.0 291.196198 1600000.0 291.229706 20000.0 304.225708 3400.0 309.170013 11000.0 309.206787 1900000.0 309.243713 22000.0 327.135803 38000.0 327.154602 8600.0 327.217285 10000000.0 327.297089 67000.0 327.320312 7000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431272 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=SEVOKGDVLLIUMT-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431272 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431272 SCANS=1 57.034599 2300000.0 59.013901 16000000.0 65.039703 230000.0 67.055397 720000.0 69.034698 4500000.0 71.013901 890000.0 71.050301 520000.0 81.034698 160000.0 83.0504 2900000.0 85.066101 59000.0 87.045303 51000.0 91.055397 480000.0 92.307999 170000.0 93.0345 120000.0 93.071098 1100000.0 95.050301 1100000.0 95.0867 180000.0 97.065903 490000.0 99.081802 84000.0 105.070999 730000.0 106.042603 200000.0 107.0868 2200000.0 109.066002 370000.0 115.055397 37000.0 117.071098 340000.0 119.0504 51000.0 119.0867 2900000.0 121.066704 140000.0 121.102402 58000000.0 123.081703 850000.0 131.0867 410000.0 133.102402 4800000.0 135.081604 88000.0 135.118103 4500000.0 139.076599 52000.0 143.0867 600000.0 145.102493 440000.0 146.961105 19000.0 147.081696 91000.0 147.118103 4000000.0 149.097305 3500000.0 149.121506 72000.0 149.133606 10000000.0 151.1129 540000.0 153.092102 160000.0 157.102493 130000.0 159.081696 170000.0 159.117996 3800000.0 161.133698 2200000.0 163.076599 520000.0 163.1129 370000.0 163.149399 560000.0 165.092194 370000.0 165.128494 2400000.0 167.107895 270000.0 173.097107 240000.0 173.133606 2100000.0 174.9561 47000.0 175.113007 4100000.0 175.1492 2300000.0 177.092697 2000000.0 177.128601 8200000.0 179.107803 130000.0 185.097 54000.0 185.133408 57000.0 187.149399 990000.0 189.164993 1600000.0 191.108002 1700000.0 191.144302 940000.0 193.123505 60000000.0 193.159805 330000.0 194.127808 60000.0 195.139496 92000.0 199.149307 440000.0 201.164993 370000.0 203.107895 2700000.0 203.144196 43000.0 206.8974 22000.0 213.165207 160000.0 215.180695 69000.0 217.159805 20000.0 221.097 90000.0 221.118607 9300000.0 222.1259 120000.0 227.180801 6300000.0 233.155396 39000.0 237.149796 180000.0 247.170502 80000.0 253.196304 410000.0 281.195709 260000.0 281.2276 16000000.0 281.259613 120000.0 299.238007 1300000.0 325.21759 2800000.0 343.228088 1700000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431273 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13(RS)-13-F4t-NeuroP [M-H]- PI=JM. Galano, T. 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Galano, T. 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Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\CCC(O)=O)[C@@H](/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=SNPJCMSWLFPGRU-XLQARWSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431276 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431276 SCANS=1 57.034599 4900000.0 59.013901 19000000.0 65.039703 2600000.0 67.055397 1500000.0 69.034599 10000000.0 71.009697 96000.0 71.013802 31000000.0 71.017899 490000.0 71.050201 2000000.0 73.029503 360000.0 79.055298 640000.0 80.026802 280000.0 81.034599 2700000.0 83.045303 340000.0 83.050301 25000000.0 85.029602 510000.0 85.066002 1200000.0 89.024498 300000.0 91.055397 2100000.0 92.307999 540000.0 93.034599 7400000.0 93.070999 550000.0 95.050301 7900000.0 95.0867 110000.0 97.029503 100000.0 97.065903 9300000.0 99.045197 150000.0 104.953903 490000.0 105.070999 4600000.0 106.042397 3300000.0 107.050301 8400000.0 107.086601 1500000.0 108.058098 390000.0 109.065903 8900000.0 110.0373 8400000.0 111.045197 5400000.0 111.081596 7000000.0 112.985497 82000.0 113.060799 1200000.0 113.097198 2600000.0 115.055298 1000000.0 117.070999 5800000.0 119.050201 6600000.0 119.086601 1600000.0 120.058098 290000.0 121.029404 410000.0 121.065903 4500000.0 121.102303 5000000.0 123.045197 2900000.0 123.081596 12000000.0 124.053001 210000.0 125.060699 680000.0 125.097099 1100000.0 127.076599 120000.0 128.063202 140000.0 129.070908 160000.0 131.086594 8500000.0 132.057999 2100000.0 133.065903 8700000.0 133.102295 12000000.0 134.0737 1700000.0 135.081604 4600000.0 135.117996 3000000.0 136.052902 780000.0 137.060699 890000.0 137.097198 6600000.0 138.068604 370000.0 139.076401 1600000.0 141.070908 740000.0 143.086594 8000000.0 145.065796 2400000.0 145.102203 1900000.0 146.073593 690000.0 146.961105 330000.0 147.081497 1800000.0 147.117905 8300000.0 148.089294 470000.0 149.060699 220000.0 149.097198 12000000.0 149.133408 1700000.0 150.915497 380000.0 150.954102 190000.0 151.076797 3600000.0 151.112793 40000000.0 153.128403 640000.0 154.947296 440000.0 155.071396 6000000.0 157.067307 280000.0 157.087006 33000000.0 157.100296 1300000.0 159.081604 4700000.0 159.104401 100000.0 159.117905 18000000.0 159.128204 86000.0 161.097198 55000000.0 161.108307 840000.0 161.133408 1200000.0 163.076401 240000.0 163.112793 4200000.0 165.091904 870000.0 165.128296 650000.0 167.107697 16000000.0 169.087097 1900000.0 169.102097 6600000.0 171.081406 480000.0 171.117905 300000.0 172.957703 690000.0 173.097107 340000.0 174.104996 150000.0 174.955994 680000.0 175.1129 3200000.0 176.120605 230000.0 176.929199 1500000.0 177.092194 12000000.0 177.128403 14000000.0 178.9487 620000.0 179.073502 3200000.0 179.107697 60000000.0 179.120697 170000.0 179.141693 190000.0 181.087006 1600000.0 183.102402 940000.0 185.097107 1400000.0 187.076508 940000.0 187.112793 13000000.0 187.148895 640000.0 189.128494 620000.0 189.164795 1100000.0 193.0867 200000.0 193.123306 3100000.0 194.905396 76000.0 194.940002 2900000.0 195.084503 130000.0 195.102707 19000000.0 195.117203 94000.0 196.943497 98000.0 197.117996 880000.0 199.1492 400000.0 201.128296 130000.0 202.136398 650000.0 203.107697 6300000.0 203.143906 1600000.0 205.087006 33000000.0 205.122299 2900000.0 207.1026 4100000.0 211.149399 91000.0 212.917206 120000.0 212.937607 820000.0 213.092102 910000.0 215.180298 500000.0 217.159698 2500000.0 218.131302 310000.0 221.118393 4500000.0 223.097504 500000.0 224.105499 21000000.0 224.938095 84000.0 225.164795 820000.0 229.159607 330000.0 231.1026 8800000.0 240.932602 1500000.0 241.196106 1100000.0 243.175003 1900000.0 243.211502 2600000.0 244.916306 560000.0 249.112793 680000.0 250.120804 1400000.0 251.180893 110000.0 253.195999 6300000.0 259.206085 190000.0 262.927307 370000.0 269.190796 550000.0 271.206512 17000000.0 279.211609 6700000.0 287.201599 3200000.0 289.21701 630000.0 297.188293 1000000.0 297.22229 3600000.0 305.212311 1900000.0 315.196594 5200000.0 323.201508 500000.0 333.207397 3000000.0 341.212311 280000.0 377.233307 3700000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431277 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=14(S)-HDHA [M-H]- PI=JM. Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O=C1[C@@H](C/C=C\CCCC(O)=O)[C@@H](/C=C/[C@@H](O)CCCCC)C=C1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1 INCHIAUX=MYHXHCUNDDAEOZ-UKUWKSPLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431278 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431278 SCANS=1 50.285301 1400.0 50.3643 3000.0 53.834202 1700.0 53.929298 1900.0 54.139801 1800.0 56.1618 4200.0 57.0331 360000.0 57.035801 5500.0 59.012299 800000.0 59.794498 1400.0 61.986801 2000.0 63.935001 3300.0 65.038101 230000.0 65.204597 2900.0 65.939301 5800.0 67.053703 400000.0 67.258499 1500.0 67.634102 3900.0 67.768799 1700.0 67.8013 28000.0 69.033096 44000.0 70.756699 2100.0 70.820396 1900.0 71.012299 26000.0 71.048698 8400.0 73.028 6500.0 73.818703 3600.0 74.107002 3800.0 74.477699 1300.0 75.801201 1500.0 80.025299 52000.0 81.032997 130000.0 81.069504 22000.0 83.048599 190000.0 83.102203 1700.0 83.205704 1900.0 85.028 110000.0 85.064598 17000.0 86.741402 2000.0 86.7705 2400.0 87.007202 99000.0 87.0438 15000.0 92.274597 20000.0 93.032997 75000.0 93.310097 4000.0 94.837196 3500.0 95.048599 590000.0 96.958 1800.0 97.028 13000.0 97.064301 170000.0 99.043701 35000.0 99.080002 4600.0 106.040901 130000.0 107.048698 490000.0 107.085098 14000.0 107.184799 4100.0 109.056503 7000.0 109.057602 16000.0 109.0644 1800000.0 109.071999 32000.0 111.043503 15000.0 111.080002 210000.0 112.9842 190000.0 113.059402 62000.0 113.095596 2800000.0 113.107399 10000.0 116.249496 2500.0 119.048798 79000.0 120.056396 21000.0 121.055702 4500.0 121.0644 640000.0 121.2994 2300.0 122.0355 6500.0 123.044403 2400.0 123.079903 190000.0 125.059303 73000.0 125.095703 29000.0 127.074898 30000.0 127.110199 2500.0 131.048706 37000.0 133.064407 95000.0 134.072205 11000.0 135.080093 800000.0 135.089493 7100.0 136.051193 16000.0 137.095703 430000.0 139.077103 4300.0 139.111099 20000.0 143.069702 9300.0 145.049393 4600.0 145.064499 72000.0 147.032593 1900.0 147.043701 10000.0 147.0802 100000.0 147.115997 3200.0 149.096207 5000.0 149.132507 29000.0 150.066803 3000.0 151.111496 15000.0 151.697098 2100.0 157.064499 20000.0 157.100998 33000.0 157.706207 2500.0 158.072495 120000.0 159.080307 460000.0 160.088196 100000.0 161.095901 400000.0 161.132401 4100.0 162.1035 5100.0 163.074707 2700.0 163.097504 11000.0 163.111496 950000.0 163.147995 130000.0 165.091202 5200.0 165.128403 2500.0 171.079895 23000.0 171.116699 210000.0 172.088104 100000.0 173.095901 410000.0 173.132599 5800.0 174.103806 540000.0 174.118393 6900.0 174.955307 2100.0 175.078796 2600.0 175.095795 21000.0 175.111603 3100000.0 175.127106 4900.0 175.145798 1900.0 177.127396 94000.0 180.911194 4100.0 183.101593 120000.0 185.096298 98000.0 185.116592 110000.0 186.103607 92000.0 187.111694 500000.0 188.119705 290000.0 189.091507 110000.0 189.127396 7500000.0 190.135101 43000.0 191.143097 900000.0 191.160599 9100.0 192.114899 3200.0 193.158203 22000.0 195.1017 65000.0 197.080505 5600.0 197.117493 35000.0 199.112 44000.0 200.119995 66000.0 201.091507 2700.0 201.127396 42000.0 201.162796 5200.0 203.106598 14000.0 203.143097 290000.0 203.180603 5900.0 204.114594 650000.0 204.128998 3500.0 205.121704 9300.0 206.130295 700000.0 206.147995 8100.0 207.101807 600000.0 207.138107 46000.0 207.1745 2300.0 209.117798 190000.0 209.153793 15000.0 213.091904 14000.0 213.127899 45000.0 214.135406 46000.0 215.107101 41000.0 215.143204 64000.0 215.824295 2100.0 216.151505 35000.0 217.123993 400000.0 217.158905 1100000.0 217.180298 9200.0 218.130493 55000.0 219.102005 110000.0 219.137207 8400.0 221.117706 220000.0 223.133194 29000.0 227.145798 3100.0 229.158997 210000.0 229.195206 23000.0 230.166901 38000.0 231.101898 110000.0 231.174393 7200.0 232.145996 26000.0 233.117996 170000.0 235.0979 7900.0 235.1091 8600.0 235.133408 2400000.0 235.1707 62000.0 235.804306 4100.0 239.164505 44000.0 241.158005 17000.0 242.167007 15000.0 243.174805 240000.0 253.195694 260000.0 255.175003 78000.0 259.213898 4700.0 265.418213 2000.0 269.190796 260000.0 271.145508 78000.0 271.157715 3400.0 271.206512 13000000.0 271.25531 22000.0 271.267212 73000.0 271.284607 4500.0 273.185608 45000.0 279.1745 26000.0 286.582703 1800.0 287.113586 53000.0 287.201691 4800.0 289.187286 4700.0 289.217285 140000.0 291.196198 82000.0 296.186401 5100.0 297.185486 230000.0 297.714111 3400.0 307.320587 3100.0 315.159485 4600.0 315.196289 1700000.0 315.225494 5800.0 333.169006 4100.0 333.206787 1400000.0 333.246887 4100.0 333.266693 2500.0 357.412994 1900.0 358.119812 5300.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431279 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15-E2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(O)=O)C(C[C@H]1O)=O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-CLQOMRTCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431279 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431279 SCANS=1 50.011101 3400.0 50.351299 6500.0 52.555199 2900.0 53.028599 6900.0 53.428699 6500.0 53.965401 1900.0 54.001598 5700.0 54.873199 4200.0 55.2584 4200.0 55.920101 4400.0 56.138901 7400.0 56.1577 5300.0 56.1618 22000.0 57.0331 310000.0 57.197201 9600.0 57.348202 6400.0 57.855999 6500.0 59.012299 850000.0 59.330101 4400.0 60.787102 3400.0 61.926998 5700.0 62.0201 6700.0 62.203899 6400.0 62.5065 3000.0 64.151497 1900.0 64.972397 1800.0 65.0382 280000.0 65.445999 5300.0 66.197998 4800.0 66.3396 2000.0 66.565804 3100.0 67.053802 580000.0 67.056702 8700.0 67.195602 5100.0 67.320702 4400.0 67.801399 120000.0 69.033203 27000.0 69.605904 2000.0 70.430397 6400.0 71.012398 9600.0 71.049004 6700.0 77.062798 2300.0 77.737602 3500.0 80.025398 28000.0 81.033203 99000.0 81.069603 16000.0 81.968803 2200.0 83.048798 220000.0 85.028 190000.0 85.822304 3700.0 86.489601 3600.0 87.043701 38000.0 92.274002 34000.0 93.033203 72000.0 95.048698 820000.0 97.027901 9200.0 97.064499 180000.0 97.809196 8000.0 99.043503 2700.0 99.815102 9300.0 102.932602 8800.0 103.071503 7700.0 106.041 84000.0 107.048798 620000.0 107.085297 2900.0 109.056702 7700.0 109.058899 8500.0 109.0644 2300000.0 109.072098 34000.0 111.043701 12000.0 111.080101 210000.0 112.415604 7200.0 113.0597 26000.0 113.095703 3000000.0 114.569901 8500.0 119.048599 45000.0 120.056702 27000.0 121.064499 740000.0 122.036003 4000.0 123.080101 230000.0 125.059303 77000.0 125.095901 40000.0 126.932198 6100.0 127.075104 56000.0 127.1119 4800.0 129.080002 6600.0 131.048599 10000.0 133.064606 44000.0 135.0802 1100000.0 135.090103 4800.0 137.095795 390000.0 137.461105 6500.0 139.111603 9300.0 145.064896 41000.0 146.959793 5300.0 147.080399 51000.0 149.095596 7600.0 149.132507 24000.0 151.111099 13000.0 152.160706 7100.0 155.606293 2700.0 157.065399 10000.0 157.100693 31000.0 158.072495 81000.0 159.080307 640000.0 160.028 3900.0 160.087601 66000.0 161.095993 590000.0 161.132202 2600.0 163.098999 20000.0 163.111603 1400000.0 163.121796 6900.0 163.148102 200000.0 165.128098 3100.0 171.116898 270000.0 172.088593 230000.0 173.0961 670000.0 174.103897 970000.0 174.9543 5300.0 175.095993 25000.0 175.111694 4600000.0 175.127197 28000.0 175.146103 6000.0 176.082596 10000.0 177.054794 3700.0 177.127304 55000.0 179.409302 2400.0 183.101807 240000.0 185.0961 76000.0 185.116699 140000.0 186.103806 81000.0 187.111801 530000.0 188.119797 320000.0 189.092194 160000.0 189.098801 8500.0 189.127502 17000000.0 189.163193 39000.0 190.135406 27000.0 191.143295 860000.0 193.159393 12000.0 195.1017 230000.0 197.117599 49000.0 199.110992 25000.0 200.120102 31000.0 201.128204 13000.0 202.135803 2900.0 203.1082 21000.0 203.1436 370000.0 203.179504 3900.0 204.114807 620000.0 204.568497 8300.0 205.123199 14000.0 206.130493 1000000.0 207.082001 3600.0 207.101898 1500000.0 207.138 78000.0 209.117905 360000.0 209.154205 61000.0 212.291504 7000.0 213.128403 25000.0 214.134705 18000.0 215.1073 52000.0 215.143494 79000.0 216.151199 13000.0 217.125305 360000.0 217.159103 1800000.0 218.130493 54000.0 219.102295 280000.0 219.137894 9300.0 221.117798 370000.0 223.133698 85000.0 227.436203 11000.0 228.149994 3200.0 229.158997 290000.0 229.195496 24000.0 230.166901 42000.0 231.102005 210000.0 231.138397 14000.0 232.144394 8700.0 233.117996 1100000.0 235.109299 35000.0 235.133499 3700000.0 235.169907 190000.0 239.164902 86000.0 240.102005 4600.0 243.1754 350000.0 251.130707 5900.0 253.195404 340000.0 255.175095 96000.0 256.182587 3100.0 259.928589 8900.0 269.191406 310000.0 271.128204 9900.0 271.145813 260000.0 271.158112 150000.0 271.206604 39000000.0 271.255402 150000.0 271.267212 280000.0 271.284912 19000.0 271.302094 3600.0 273.186005 74000.0 279.175415 30000.0 285.184692 4200.0 287.204712 3200.0 289.216797 470000.0 290.428009 7100.0 291.197113 93000.0 297.186096 460000.0 299.347992 4600.0 315.196411 7500000.0 333.175812 8500.0 333.207001 6400000.0 337.821411 10000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431280 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\CCCC(O)=O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431280 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431280 SCANS=1 50.710899 1300.0 50.8633 4000.0 52.8937 1500.0 53.207802 3200.0 53.3577 2900.0 54.989799 2800.0 55.289902 2400.0 56.705502 3000.0 57.033199 78000.0 57.363701 1600.0 58.249699 4100.0 58.451099 4000.0 58.485001 1400.0 59.012299 490000.0 59.014999 4800.0 59.170399 4100.0 59.292999 5600.0 63.354698 3000.0 63.438999 2500.0 64.988297 1300.0 66.352402 3000.0 67.054001 23000.0 68.4077 1900.0 68.8284 1500.0 69.032997 240000.0 69.054497 3300.0 70.232803 1300.0 71.012299 660000.0 71.015701 6500.0 71.048798 47000.0 72.615799 2800.0 74.809799 1600.0 75.007301 2100.0 79.365601 1400.0 79.927498 4200.0 81.665703 4200.0 83.048698 320000.0 83.053299 5600.0 83.210197 4800.0 84.826698 4900.0 85.028198 62000.0 85.064598 86000.0 86.625504 4400.0 87.007301 17000.0 87.022301 5000.0 88.307999 64000.0 89.285103 1400.0 91.053802 9500.0 92.270203 5400.0 92.274803 24000.0 93.069702 4800.0 95.048897 100000.0 96.958801 4500.0 97.064499 120000.0 98.0728 4700.0 99.0438 1500.0 99.080101 220000.0 100.901199 4600.0 104.228104 2000.0 105.069801 8800.0 107.048897 6900.0 109.064499 100000.0 110.322601 2700.0 111.043098 5200.0 111.080002 700000.0 111.0868 1600.0 112.746399 4400.0 113.059601 14000.0 113.095703 400000.0 116.927002 7900.0 119.085098 190000.0 121.0644 14000.0 123.080299 110000.0 124.6474 2900.0 125.059402 80000.0 125.096001 26000.0 125.5821 1700.0 125.883499 5300.0 127.111603 29000.0 128.061005 4000.0 130.820099 3700.0 131.086197 2400.0 135.080093 16000.0 135.116394 71000.0 137.095703 190000.0 138.996902 1700.0 139.111603 40000.0 139.130707 2900.0 145.101303 16000.0 146.960602 2200.0 147.116699 110000.0 148.278793 4700.0 148.948395 100000.0 149.096207 21000.0 150.067505 13000.0 153.127396 9600.0 154.785706 2900.0 154.897507 5600.0 156.173599 5900.0 158.977402 22000.0 159.116592 16000.0 159.316696 1600.0 160.088593 2000.0 161.097 1900.0 162.103607 5500.0 163.111694 48000.0 163.147598 9300.0 165.127197 910000.0 165.1409 5800.0 165.511398 2100.0 167.142899 61000.0 170.894699 3900.0 171.086502 5600.0 171.089401 5500.0 171.101501 1300000.0 171.116394 9600.0 173.096298 7000.0 173.132401 710000.0 175.112305 6500.0 175.148499 23000.0 177.092102 2100.0 177.127899 19000.0 179.106506 45000.0 179.1427 8300.0 180.114304 4900.0 181.122299 540000.0 181.157898 2100.0 181.213806 5100.0 183.1017 35000.0 183.138107 51000.0 185.153793 140000.0 191.106796 300000.0 191.1259 22000.0 191.143005 600000.0 191.179703 26000.0 193.096603 2700.0 193.107407 15000.0 193.122498 2000000.0 193.158798 1200000.0 195.101898 64000.0 195.250793 3100.0 197.117203 13000.0 199.112198 66000.0 201.164307 190000.0 203.106995 20000.0 205.158798 42000.0 207.138 120000.0 209.088303 2400.0 209.098206 13000.0 209.117599 1700000.0 209.150208 4300.0 211.135101 14000.0 211.169693 420000.0 213.163696 1900.0 216.966904 3300.0 217.122696 1100000.0 217.195297 140000.0 219.138794 190000.0 219.174393 480000.0 219.209106 13000.0 221.117798 470000.0 223.169998 11000.0 226.523193 6200.0 227.179596 21000.0 229.195404 260000.0 230.647705 5000.0 231.174301 14000.0 233.076706 1800.0 235.109207 20000.0 235.133408 1500000.0 235.155594 3400.0 235.2061 73000.0 237.185104 140000.0 237.222504 5000.0 238.880493 18000.0 245.190598 49000.0 245.227798 3500.0 247.180206 30000.0 247.206299 2500000.0 247.232605 29000.0 249.186295 1900.0 253.143997 240000.0 255.211594 1100000.0 255.237701 3200.0 261.185394 60000.0 263.201294 850000.0 263.2276 9500.0 265.216705 250000.0 266.908386 1900.0 267.963715 4100.0 271.205902 15000.0 273.186707 320000.0 273.22229 1600000.0 273.252289 17000.0 279.196594 16000.0 281.184814 6900.0 281.212799 380000.0 285.064392 2200.0 288.013885 1800.0 289.186707 13000.0 289.217499 190000.0 291.162598 15000.0 291.196503 4200000.0 291.228485 150000.0 299.16629 3100.0 299.201294 1400000.0 299.236694 10000.0 301.569489 5400.0 307.228607 17000.0 309.206909 5900000.0 315.196106 9400.0 317.182007 6200.0 317.211914 1600000.0 317.248688 11000.0 321.396393 4400.0 321.664001 5200.0 335.191986 6700.0 335.222687 1500000.0 335.263885 12000.0 342.244293 1900.0 353.0914 3300.0 353.118103 5400.0 353.143097 190000.0 353.160706 110000.0 353.233093 26000000.0 353.305298 130000.0 353.323608 180000.0 353.349091 30000.0 353.374908 7200.0 363.107697 3200.0 366.683105 1800.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431281 PEPMASS=361.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16,17-DiHDPA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=YXQCSWUATWXVGK-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431281 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431281 SCANS=1 57.034599 2200000.0 58.0061 14000000.0 58.290001 230000.0 59.013901 15000000.0 67.055496 490000.0 69.034698 1700000.0 71.013901 3600000.0 71.0504 440000.0 72.993202 40000.0 73.029404 36000000.0 80.026901 240000.0 81.034698 220000.0 81.071098 110000.0 83.050301 1700000.0 84.021797 260000.0 85.029602 1600000.0 85.066101 130000.0 87.045197 160000.0 91.022102 56000.0 91.055397 160000.0 92.307701 240000.0 93.034599 81000.0 93.071098 970000.0 95.0504 1700000.0 97.029503 150000.0 97.066002 2100000.0 99.045403 940000.0 99.081703 1500000.0 105.071098 320000.0 106.042503 58000.0 107.0504 710000.0 107.0867 6400000.0 109.065903 7400000.0 110.037498 1200000.0 111.045303 1300000.0 111.081596 3200000.0 113.060997 660000.0 113.097298 110000.0 117.070999 58000.0 119.050301 98000.0 119.0867 1300000.0 121.065903 2600000.0 121.102303 7300000.0 123.045303 140000.0 123.081703 1000000.0 125.060799 2400000.0 125.097298 1600000.0 127.069 230000.0 127.0765 36000000.0 127.090302 57000.0 131.086594 97000.0 133.102295 1700000.0 134.074203 53000.0 135.081802 780000.0 135.108398 190000.0 135.117996 14000000.0 135.128601 100000.0 136.053207 110000.0 137.060699 140000.0 137.097305 1100000.0 139.076599 890000.0 141.092102 680000.0 145.065994 58000.0 147.081604 1200000.0 147.117996 2700000.0 149.060898 270000.0 149.097198 340000.0 149.133606 210000.0 151.076599 150000.0 151.113007 310000.0 152.084503 64000.0 153.0923 650000.0 155.107895 180000.0 159.117996 390000.0 161.097305 110000.0 161.133606 4800000.0 163.076599 3600000.0 163.113007 220000.0 163.149094 210000.0 165.092102 110000.0 165.128601 110000.0 167.107697 830000.0 173.097702 94000.0 173.133698 1400000.0 175.1129 690000.0 175.149307 860000.0 177.092194 1600000.0 179.107697 870000.0 181.123306 330000.0 187.112793 240000.0 187.149399 1100000.0 189.129105 850000.0 189.146896 300000.0 189.164902 45000000.0 191.108002 360000.0 193.123398 400000.0 197.133606 160000.0 199.1492 83000.0 201.128601 220000.0 201.164993 5500000.0 203.144302 97000.0 203.180603 34000.0 205.123306 1800000.0 207.139099 1300000.0 208.961105 1000000.0 211.149399 2100000.0 213.128906 37000.0 215.143906 3200000.0 217.123703 1000000.0 217.159607 2400000.0 219.139496 3300000.0 219.174805 2400000.0 224.938599 690000.0 227.144501 490000.0 227.180298 890000.0 229.159698 9700000.0 231.139206 1600000.0 233.106705 340000.0 233.154694 120000000.0 234.158096 140000.0 235.170197 1600000.0 243.138794 260000.0 243.212006 100000.0 245.154404 6700000.0 246.162003 580000.0 247.170197 4800000.0 255.139099 850000.0 261.149292 2900000.0 263.165009 7400000.0 273.149811 3400000.0 274.157288 8100000.0 281.227386 6300000.0 289.144409 270000.0 291.127014 61000.0 291.160187 11000000.0 299.237915 3000000.0 325.217499 4000000.0 343.228088 8200000.0 359.223114 120000.0 361.238708 36000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431282 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16,17-EpDPA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\CC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=BCTXZWCPBLWCRV-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431282 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431282 SCANS=1 57.034599 2200000.0 58.0061 74000.0 59.013901 18000000.0 65.039703 230000.0 67.055298 710000.0 69.034599 2500000.0 71.013901 1700000.0 71.050201 240000.0 73.029602 160000.0 81.034698 190000.0 83.050301 1700000.0 91.055298 530000.0 92.308403 290000.0 93.0345 210000.0 93.070999 850000.0 95.050301 2700000.0 97.065903 2100000.0 105.0709 760000.0 106.042397 130000.0 107.050102 120000.0 107.0867 2300000.0 109.065903 2400000.0 111.081596 6300000.0 115.055397 76000.0 117.0709 700000.0 119.050102 780000.0 119.086601 1900000.0 121.065903 11000000.0 121.074799 120000.0 121.102203 3200000.0 123.081497 1200000.0 125.097099 2000000.0 127.076401 440000.0 131.086502 310000.0 133.065903 81000.0 133.102295 3100000.0 134.073502 890000.0 135.081406 740000.0 135.117905 3400000.0 137.097198 2000000.0 143.086304 96000.0 145.065796 340000.0 145.102203 240000.0 147.069901 65000.0 147.081604 7700000.0 147.117905 5000000.0 149.060806 71000.0 149.097107 360000.0 149.133408 440000.0 151.112793 550000.0 153.091904 320000.0 159.081497 120000.0 159.117798 1000000.0 161.097198 290000.0 161.133408 1900000.0 163.076294 1200000.0 163.112701 410000.0 167.107407 530000.0 173.096802 550000.0 173.133408 3200000.0 175.112793 270000.0 175.149002 1200000.0 177.091995 380000.0 177.128204 110000.0 179.107498 190000.0 185.133499 89000.0 187.112595 41000.0 187.149094 800000.0 189.128998 71000.0 189.164795 4000000.0 191.107697 120000.0 193.122299 56000.0 199.148804 150000.0 201.128098 75000.0 201.164902 4700000.0 203.180298 220000.0 205.123199 540000.0 211.148895 99000.0 215.143997 1000000.0 217.123199 220000.0 217.159607 83000.0 219.138397 82000.0 227.143707 59000.0 227.180603 1600000.0 229.1595 1500000.0 231.138596 510000.0 233.154602 4200000.0 243.139404 69000.0 245.154205 1400000.0 247.169907 1100000.0 253.195999 75000.0 261.149109 290000.0 273.149597 490000.0 274.157196 1400000.0 281.227203 3200000.0 299.237793 980000.0 325.217285 860000.0 343.227509 690000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431283 PEPMASS=307.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16-B1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O=C1C(CCCCCCCC(O)=O)=C(/C=C/[C@@H](O)CC)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431283 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431283 SCANS=1 55.2953 4500.0 55.783001 27000.0 56.356701 4100.0 57.033001 40000.0 57.2015 7900.0 57.918598 1800.0 58.454498 6800.0 58.783001 150000.0 58.842701 11000.0 59.012299 300000.0 59.831799 4700.0 65.962799 7300.0 65.974998 2300.0 67.649902 9100.0 67.882103 4400.0 68.0793 8700.0 69.032898 17000.0 70.984398 6800.0 71.012497 17000.0 71.035599 3300.0 71.040604 190000.0 71.041801 24000.0 71.048698 36000000.0 71.056602 330000.0 71.058998 16000.0 71.065598 15000.0 71.111 12000.0 73.232399 4400.0 73.3927 4500.0 78.301399 5000.0 80.0252 84000.0 81.032898 39000.0 81.9245 8000.0 83.048599 230000.0 87.710297 7800.0 88.784798 8900.0 88.850403 4600.0 92.0467 8600.0 92.273399 41000.0 93.042297 1800.0 95.048698 2000000.0 96.056099 4800.0 96.857002 1900.0 96.958603 9800.0 97.0644 1400000.0 97.070503 3500.0 99.043701 2500.0 102.684303 4400.0 102.955299 560000.0 103.038498 28000.0 105.303902 11000.0 107.048698 300000.0 109.0644 500000.0 110.530098 2100.0 110.821503 10000.0 111.079803 4900.0 111.906898 4500.0 112.716301 9000.0 112.9841 33000.0 114.5849 1900.0 116.362198 4500.0 117.806702 11000.0 119.5839 12000.0 121.056297 1900.0 121.064201 120000.0 123.080002 400000.0 125.059097 5600.0 127.074898 87000.0 130.982605 8900.0 135.079895 6000.0 137.0047 5900.0 137.095703 160000.0 139.074997 250000.0 139.111298 29000.0 140.737503 2000.0 144.307205 8100.0 146.959305 18000.0 147.486298 5400.0 148.087799 140000.0 148.933395 9600.0 149.059402 23000.0 149.095398 34000.0 150.067001 51000.0 151.111404 130000.0 151.926407 11000.0 153.126907 53000.0 155.1427 190000.0 158.976898 2300.0 161.133102 15000.0 162.548996 1900.0 163.111496 99000.0 164.083099 940000.0 170.882294 8000.0 171.027405 2400.0 173.131699 67000.0 174.954697 2300.0 175.111404 500000.0 176.119202 6000.0 176.961197 23000.0 177.127396 250000.0 179.143005 500000.0 185.117203 14000.0 189.127502 64000.0 191.125107 14000.0 191.143097 4300000.0 191.160904 27000.0 192.849304 2900.0 195.137802 23000.0 196.632507 13000.0 199.095795 2900.0 199.106796 15000.0 199.117798 28000.0 199.132996 13000000.0 199.147797 87000.0 199.501602 10000.0 203.492905 7800.0 204.354904 7900.0 205.122894 190000.0 205.158997 25000.0 207.916702 9600.0 211.133194 2700000.0 211.164001 3000.0 214.925903 620000.0 216.151596 9500.0 216.941696 63000.0 217.122894 820000.0 217.158798 26000.0 222.727295 5900.0 223.087402 62000.0 223.097794 6800.0 223.133301 27000000.0 223.178101 46000.0 225.145706 12000.0 232.936905 14000.0 233.154007 550000.0 234.162903 12000.0 235.084702 290000.0 235.093903 120000.0 235.133408 52000000.0 235.151093 300000.0 235.171204 260000.0 235.182495 360000.0 235.197006 50000.0 236.136703 16000.0 238.872101 3900.0 242.920593 26000.0 245.190506 1300000.0 247.1698 62000.0 247.2379 5600.0 249.149399 850000.0 251.164993 180000.0 254.322601 16000.0 260.931488 230000.0 261.185394 210000.0 263.199799 5100.0 269.216003 10000.0 271.170197 460000.0 278.151886 240000.0 278.94281 2800.0 289.156006 22000.0 289.180695 12000000.0 289.248108 2900.0 289.500793 9300.0 304.004913 13000.0 307.119507 7600.0 307.191315 21000000.0 307.263885 18000.0 324.29599 4900.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431284 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16-epi-16-F1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](CCCCCCCC(O)=O)[C@@H](/C=C/[C@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=RQXBHXSBLSHCPO-ZRMZGJFNSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431284 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431284 SCANS=1 51.279499 1800.0 57.033298 14000.0 59.012501 29000.0 59.0616 4700.0 61.395802 3300.0 68.296402 5000.0 69.3517 2200.0 70.797897 29000.0 71.012299 260000.0 71.049004 26000.0 72.764099 5200.0 75.106598 4000.0 76.002098 2600.0 78.537201 1800.0 78.945702 5300.0 80.378098 4200.0 81.804298 56000.0 83.049004 12000.0 84.028999 5200.0 84.882004 3300.0 87.0075 21000.0 92.274101 26000.0 94.2239 2500.0 96.183502 5400.0 96.9589 1900.0 97.064697 15000.0 99.043602 2800.0 102.947304 34000.0 105.444603 5900.0 111.0802 28000.0 116.9272 40000.0 119.005302 4600.0 121.5308 1600.0 122.029503 1500.0 125.095901 11000.0 127.0746 2500.0 127.111397 130000.0 132.281097 2600.0 134.986893 3500.0 139.0746 4500.0 146.937302 64000.0 146.959793 60000.0 147.332596 6100.0 151.111603 89000.0 153.127899 18000.0 163.688599 2900.0 163.900803 5800.0 170.314896 2700.0 173.1315 2600.0 174.955002 230000.0 175.1474 6600.0 177.127197 40000.0 178.9767 17000.0 181.1586 55000.0 184.291397 2700.0 185.117294 65000.0 190.851501 2700.0 191.179199 8700.0 194.880997 6100.0 195.138901 30000.0 197.154007 150000.0 198.780197 6200.0 203.179596 9400.0 205.007599 2600.0 207.138504 45000.0 207.1745 88000.0 212.951202 1800.0 213.006897 7500.0 215.054596 1900.0 219.138397 62000.0 221.190704 270000.0 223.169601 270000.0 225.149002 2400000.0 229.195496 130000.0 233.135803 4300.0 233.154205 1100000.0 235.169907 240000.0 237.149796 12000.0 237.185593 680000.0 237.206802 7300.0 247.169998 500000.0 247.205902 160000.0 251.164993 2200000.0 251.185104 11000.0 255.196198 190000.0 259.118011 6100.0 263.163208 3100.0 263.170685 4400.0 263.201508 540000.0 265.180786 6000000.0 265.202698 53000.0 265.211487 110000.0 265.224213 53000.0 269.175598 410000.0 273.186096 2000000.0 281.211304 29000.0 283.126312 63000.0 283.138489 31000.0 283.191315 15000000.0 283.243011 27000.0 283.256104 79000.0 283.274902 17000.0 289.180695 25000.0 291.162415 8400.0 291.196503 3500000.0 291.230591 9500.0 309.153687 8700.0 309.170105 20000.0 309.207092 2300000.0 309.243805 19000.0 327.113312 26000.0 327.136597 110000.0 327.152893 70000.0 327.217499 23000000.0 327.281891 120000.0 327.297699 180000.0 327.320709 38000.0 344.370911 2800.0 345.813599 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431285 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16-F1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](CCCCCCCC(O)=O)[C@@H](/C=C/[C@@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431285 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431285 SCANS=1 51.4748 2800.0 53.8559 3800.0 54.217201 4500.0 56.220901 3300.0 57.033401 19000.0 57.921299 6800.0 59.012402 37000.0 60.202702 4100.0 61.806301 3500.0 63.146702 5900.0 63.465199 6600.0 64.793503 3300.0 66.295197 1800.0 67.858498 3900.0 68.016197 7200.0 69.0 3300.0 70.797997 41000.0 71.012299 320000.0 71.049004 28000.0 76.002296 20000.0 79.789398 3500.0 81.804398 81000.0 82.919403 6400.0 83.049004 7100.0 84.556396 4100.0 85.064697 5700.0 86.543999 3800.0 87.0075 15000.0 87.224899 7500.0 88.297302 2400.0 91.031898 7200.0 92.274597 25000.0 97.064796 10000.0 98.868301 4300.0 99.0438 2900.0 101.370796 4700.0 101.730598 6300.0 102.947502 19000.0 111.080299 35000.0 116.927299 33000.0 118.564499 4500.0 122.928001 1800.0 125.096001 2200.0 127.111504 150000.0 127.909302 6400.0 130.639206 4500.0 139.075607 5500.0 139.886093 8000.0 146.937393 41000.0 146.960098 43000.0 151.111801 130000.0 152.837097 4700.0 153.127396 41000.0 160.726395 6600.0 165.127594 19000.0 169.337097 7700.0 170.451996 8100.0 174.955093 240000.0 177.127106 50000.0 178.9767 2300.0 179.143295 1800.0 181.158997 95000.0 185.117599 75000.0 189.165695 6300.0 190.851395 2600.0 191.945404 2600.0 195.138504 36000.0 197.116699 4500.0 197.1539 180000.0 197.1698 7400.0 200.879501 2000.0 203.179901 7900.0 206.309601 2000.0 207.138199 61000.0 207.175201 150000.0 208.391006 4400.0 211.133102 14000.0 213.006393 3800.0 213.251602 6300.0 219.138504 120000.0 221.190598 330000.0 223.169601 350000.0 225.149094 3100000.0 225.181198 10000.0 229.195694 140000.0 232.114594 4600.0 233.154297 1500000.0 235.169693 370000.0 237.149597 32000.0 237.168701 6100.0 237.185593 910000.0 237.206604 9300.0 243.395798 7400.0 247.143906 1900.0 247.150406 7000.0 247.170105 710000.0 247.206299 230000.0 251.1651 3000000.0 251.185196 17000.0 251.192795 6900.0 253.178894 6400.0 255.196304 220000.0 255.346893 8600.0 259.120514 9700.0 261.184998 4800.0 263.1633 9600.0 263.171204 28000.0 263.201508 710000.0 263.227509 8800.0 265.122192 14000.0 265.180908 8300000.0 265.202698 17000.0 265.210907 160000.0 265.224701 67000.0 265.240692 5800.0 269.175903 530000.0 273.156403 7800.0 273.186096 2700000.0 281.21109 31000.0 283.126099 88000.0 283.140808 46000.0 283.191406 20000000.0 283.243286 34000.0 283.256195 98000.0 289.180206 47000.0 291.163086 17000.0 291.196594 4700000.0 291.230591 9800.0 309.170593 41000.0 309.207092 3000000.0 309.243988 27000.0 327.113403 19000.0 327.13681 200000.0 327.153412 150000.0 327.21759 32000000.0 327.281891 140000.0 327.298096 230000.0 327.320496 54000.0 327.343109 6700.0 328.222809 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431286 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CSXQXWHAGLIFIH-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431286 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431286 SCANS=1 57.034599 4400000.0 58.290298 46000.0 59.013901 19000000.0 65.039803 100000.0 67.055397 540000.0 69.034599 1800000.0 71.013901 1300000.0 71.050301 790000.0 81.034599 97000.0 81.070999 250000.0 83.0504 1600000.0 85.066002 120000.0 91.055298 190000.0 92.307701 230000.0 93.034698 68000.0 93.071098 880000.0 95.0504 360000.0 97.065903 330000.0 105.070999 580000.0 106.042503 41000.0 107.0504 270000.0 107.0867 2700000.0 109.066002 4500000.0 111.081703 4000000.0 113.060699 63000.0 117.070999 48000.0 119.0867 1100000.0 121.065903 73000.0 121.102303 2700000.0 123.081703 3300000.0 125.097298 6900000.0 127.076599 200000.0 131.0867 65000.0 133.102402 1800000.0 135.081802 400000.0 135.107498 150000.0 135.118103 12000000.0 135.128693 90000.0 137.097107 360000.0 141.092697 50000.0 143.086594 100000.0 145.1026 150000.0 147.118103 1800000.0 149.060898 140000.0 149.097198 860000.0 149.133698 340000.0 151.1129 2000000.0 152.084396 190000.0 153.092102 840000.0 155.107697 270000.0 159.081696 66000.0 159.117996 740000.0 161.097397 200000.0 161.133698 4000000.0 163.076508 1700000.0 163.112793 570000.0 163.149399 86000.0 165.128494 350000.0 167.107895 420000.0 173.133698 1400000.0 174.955994 41000.0 175.113205 200000.0 175.149307 1100000.0 177.092194 1100000.0 177.128494 820000.0 179.108002 1900000.0 181.123505 770000.0 185.133606 28000.0 187.113007 99000.0 187.149307 830000.0 189.129196 290000.0 189.147202 90000.0 189.164993 27000000.0 191.107803 270000.0 191.144608 170000.0 193.123505 160000.0 195.139206 150000.0 197.133499 230000.0 199.149399 170000.0 201.165207 91000.0 203.143997 150000.0 205.123306 590000.0 206.897598 30000.0 207.139206 910000.0 213.128693 71000.0 215.144302 2900000.0 217.123703 570000.0 217.160004 940000.0 219.139206 470000.0 227.181 1500000.0 229.159698 440000.0 231.139297 460000.0 231.175598 110000.0 233.1548 47000000.0 235.170395 2100000.0 243.139099 570000.0 243.175705 55000.0 243.211395 130000.0 245.190903 180000.0 253.196396 89000.0 255.213196 60000.0 261.149506 2300000.0 269.191498 57000.0 271.207306 190000.0 281.227509 4900000.0 299.206299 87000.0 299.238007 3600000.0 315.233307 460000.0 325.21759 2900000.0 343.228088 6000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431287 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(R)-17-F2t-dihomo-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]([C@@H](O)C[C@H]1O)C/C=C\CCCCCC(O)=O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=ZCTAOAWRUXSOQF-SJTLIEJCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431287 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431287 SCANS=1 52.303902 1800.0 55.464298 6000.0 55.926102 5700.0 57.033298 36000.0 57.245998 6600.0 57.8843 3700.0 59.012402 140000.0 61.5975 5900.0 64.923698 1700.0 66.683197 1800.0 69.033203 26000.0 70.860298 4100.0 71.012299 280000.0 71.049004 2200.0 73.188599 4800.0 75.511497 5900.0 79.8339 4300.0 80.6045 4100.0 83.048897 51000.0 84.3097 12000.0 85.027802 2400.0 85.064598 140000.0 85.543701 4600.0 92.2733 8000.0 95.048798 19000.0 95.316002 120000.0 95.321602 6400.0 97.064499 47000.0 97.119904 7500.0 99.080399 77000.0 99.587097 2000.0 107.085403 9800.0 107.560997 7100.0 110.649597 6600.0 111.0802 70000.0 111.911903 7400.0 113.059799 3000.0 113.096001 130000.0 123.0802 10000.0 125.0588 4300.0 126.578903 1900.0 131.6884 5400.0 135.582901 6500.0 137.096298 2900.0 139.0755 3500.0 142.275101 6800.0 143.070297 12000.0 145.967697 5800.0 147.081497 7400.0 147.116501 20000.0 153.090897 21000.0 155.107101 12000.0 162.740204 4300.0 163.148407 3200.0 164.289505 4300.0 164.9263 4900.0 165.128204 3500.0 165.141998 7000.0 167.143005 58000.0 169.158493 59000.0 174.954697 44000.0 175.148102 11000.0 176.960999 3100.0 181.158203 6500.0 181.812897 4000.0 182.692596 4000.0 185.153702 190000.0 193.158707 210000.0 195.174805 7600.0 197.117203 7800.0 197.122406 7400.0 199.132797 220000.0 201.163605 250000.0 202.641693 6500.0 207.138199 110000.0 207.173996 22000.0 209.154007 300000.0 211.133499 3400.0 211.1689 19000.0 215.146194 5400.0 219.138596 350000.0 219.173798 180000.0 221.133698 12000.0 221.154099 460000.0 221.189896 430000.0 229.195801 110000.0 231.138702 52000.0 235.170105 150000.0 237.130203 5100.0 237.148895 1500000.0 237.173203 23000.0 241.808594 6600.0 245.101593 2800.0 245.128204 28000.0 245.135498 9100.0 245.154205 1900000.0 245.180695 13000.0 245.226196 24000.0 247.169495 83000.0 247.2061 120000.0 249.1492 140000.0 251.492599 4200.0 257.2276 110000.0 263.135895 31000.0 263.144714 7900.0 263.164886 2700000.0 266.908112 9100.0 275.237396 440000.0 281.175507 680000.0 283.213989 15000.0 283.242401 560000.0 284.917114 2500.0 289.216309 230000.0 291.200287 8900.0 291.232788 670000.0 293.248291 150000.0 298.062714 7800.0 301.216888 690000.0 301.253387 580000.0 307.226501 46000.0 309.243591 250000.0 314.158386 4400.0 317.213806 20000.0 317.248108 310000.0 319.227509 4600000.0 319.257507 120000.0 322.152588 8500.0 327.192596 7400.0 327.232697 3600000.0 327.273102 31000.0 335.259491 36000.0 337.154602 7200.0 337.23819 10000000.0 343.064301 5000.0 343.227997 14000.0 345.243103 3000000.0 363.186615 10000.0 363.206909 9200.0 363.253815 3600000.0 363.300995 21000.0 368.615509 7900.0 380.497711 2800.0 381.048004 2800.0 381.133698 97000.0 381.162811 330000.0 381.183594 260000.0 381.264191 46000000.0 381.345703 260000.0 381.365509 340000.0 381.394989 69000.0 381.451691 4300.0 382.046997 6400.0 382.058105 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431288 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(S)-17-F2t-dihomo-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H]([C@@H](O)C[C@H]1O)C/C=C\CCCCCC(O)=O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-HZVKQALWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431288 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431288 SCANS=1 51.502399 1600.0 52.454899 3100.0 53.856201 2700.0 55.931301 3400.0 57.033199 29000.0 57.692902 3600.0 58.112701 2600.0 58.549099 2400.0 59.012501 82000.0 59.056801 3500.0 59.342899 1900.0 60.795101 3500.0 61.054699 4300.0 61.987 2400.0 64.282402 2900.0 69.033203 8300.0 70.012802 1700.0 71.012199 130000.0 73.028397 1600.0 77.058998 4000.0 77.792999 1700.0 80.537598 1700.0 83.049004 28000.0 84.309799 3300.0 84.658997 3600.0 85.028397 1800.0 85.064598 80000.0 87.007599 3000.0 88.508698 2000.0 89.260002 1700.0 89.906502 2900.0 91.519699 2900.0 92.049896 1900.0 92.274399 12000.0 92.355202 2800.0 93.069702 4700.0 94.409897 1800.0 95.049103 21000.0 95.316101 62000.0 96.554001 2600.0 97.064598 35000.0 99.080299 28000.0 103.749199 4000.0 105.600998 3700.0 106.050697 4300.0 107.085403 19000.0 109.201401 2000.0 111.080299 44000.0 112.984299 1900.0 113.0597 7100.0 113.096001 65000.0 115.075203 3200.0 123.080299 15000.0 124.749199 4200.0 130.548904 3500.0 132.093903 3600.0 136.892899 9900.0 137.096603 2200.0 143.071503 2100.0 145.688995 3900.0 147.080994 3000.0 147.116501 2900.0 147.857895 1900.0 147.914505 1700.0 151.075806 8700.0 152.286499 3800.0 153.091003 10000.0 159.783203 4300.0 164.926605 10000.0 167.143097 29000.0 169.158798 27000.0 174.955399 65000.0 176.960907 16000.0 178.628693 2200.0 185.153397 100000.0 188.415207 3300.0 191.143799 2200.0 193.158707 92000.0 197.117798 5600.0 199.133301 100000.0 201.128006 5600.0 201.164001 140000.0 207.138306 47000.0 207.175201 3600.0 209.154007 150000.0 211.131302 4900.0 211.1689 25000.0 214.443497 3900.0 218.1129 3700.0 218.244293 2100.0 219.138702 190000.0 219.174393 100000.0 221.154404 210000.0 221.190002 240000.0 223.822495 2400.0 229.195602 67000.0 231.138306 27000.0 235.169693 79000.0 237.128494 11000.0 237.148895 860000.0 239.322693 4100.0 245.102097 2400.0 245.116806 4600.0 245.128403 3700.0 245.1362 3500.0 245.154205 1000000.0 245.226303 21000.0 247.169601 44000.0 247.206497 50000.0 249.149307 70000.0 251.112701 2100.0 256.868591 3100.0 257.227203 57000.0 263.136505 26000.0 263.165009 1500000.0 263.194305 4100.0 266.906403 16000.0 275.23761 270000.0 281.175415 340000.0 282.160614 3600.0 283.242615 310000.0 289.216309 110000.0 291.233002 370000.0 293.248993 56000.0 301.21701 430000.0 301.253601 290000.0 301.285889 3800.0 307.2276 21000.0 309.243896 120000.0 312.895294 2100.0 317.213013 7200.0 317.248596 190000.0 319.227692 2600000.0 319.258911 78000.0 327.192902 19000.0 327.232788 1900000.0 327.2742 7500.0 335.259796 13000.0 337.15451 6400.0 337.238312 5400000.0 345.243195 1600000.0 363.207306 13000.0 363.254089 1900000.0 363.301208 7300.0 363.322815 5700.0 381.075897 2400.0 381.105194 10000.0 381.133209 41000.0 381.162811 180000.0 381.183289 130000.0 381.264404 26000000.0 381.345612 160000.0 381.365692 200000.0 381.394196 39000.0 381.422485 7700.0 381.452301 5700.0 393.763306 2000.0 401.752289 5200.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431289 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(S)-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ INCHIAUX=SWTYBBUBEPPYCX-VIIQGJSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431289 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431289 SCANS=1 57.034599 510000.0 59.013901 5800000.0 65.039703 170000.0 67.055397 540000.0 69.034599 1100000.0 71.013901 380000.0 71.050301 150000.0 81.034599 19000.0 83.0504 510000.0 85.066002 28000.0 91.055496 190000.0 92.307999 71000.0 93.034698 86000.0 93.070999 640000.0 95.0504 650000.0 97.065903 1500000.0 105.070999 490000.0 106.042603 61000.0 107.050598 11000.0 107.0867 1500000.0 109.065903 280000.0 111.081596 2900000.0 113.097198 27000.0 115.055397 100000.0 117.071098 710000.0 119.050201 120000.0 119.0867 1500000.0 121.0578 19000.0 121.066002 3100000.0 121.102303 2600000.0 121.109398 11000.0 123.081596 190000.0 127.076202 30000.0 131.086502 220000.0 133.102402 2500000.0 134.0737 100000.0 135.081696 93000.0 135.117996 1800000.0 137.097305 810000.0 143.086502 310000.0 145.065796 11000.0 145.102203 360000.0 146.961197 40000.0 147.081604 600000.0 147.117996 5800000.0 147.130005 56000.0 149.060806 140000.0 149.097198 160000.0 149.133698 640000.0 151.112701 190000.0 153.092102 100000.0 157.102097 30000.0 159.117905 790000.0 161.133698 900000.0 163.076508 380000.0 163.112701 190000.0 163.1492 240000.0 165.128693 14000.0 167.107803 560000.0 171.117798 8400.0 173.133606 3600000.0 174.9561 88000.0 175.112701 300000.0 175.1492 1100000.0 177.092102 57000.0 177.128296 36000.0 181.123505 23000.0 185.133408 230000.0 187.1492 570000.0 189.164993 630000.0 191.1082 84000.0 193.123199 92000.0 199.1492 340000.0 201.128006 32000.0 201.134705 21000.0 201.164993 8200000.0 201.180496 29000.0 201.192596 31000.0 203.180206 340000.0 205.123398 150000.0 206.897995 55000.0 207.138901 49000.0 211.149399 160000.0 213.164902 82000.0 215.181 30000.0 217.123505 140000.0 219.139099 140000.0 227.144806 190000.0 227.180695 2400000.0 229.124298 92000.0 229.159698 1600000.0 230.893097 33000.0 231.139099 210000.0 245.131104 36000.0 245.154602 2300000.0 245.192398 27000.0 247.170197 1100000.0 253.196503 180000.0 255.139206 220000.0 273.1492 740000.0 274.157196 740000.0 281.195496 110000.0 281.227509 6400000.0 281.259796 41000.0 297.244293 23000.0 299.238403 820000.0 325.21759 1200000.0 343.227905 940000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431290 PEPMASS=397.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@@]([H])([C@H](O)C/C=C\CCCCCC(O)=O)O[C@]1(/C=C/C(O)CCCCC)[H] INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 INCHIAUX=RUBQAJUFMBPPEA-WOSHECNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431290 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431290 SCANS=1 51.915798 1400.0 52.551601 1400.0 54.586498 1400.0 55.842701 1400.0 56.2356 1300.0 57.033001 39000.0 57.3424 1300.0 57.840401 1200.0 59.012299 24000.0 59.337502 1300.0 59.4687 1500.0 60.047401 1700.0 61.986801 5200.0 62.205101 1600.0 66.104301 1600.0 67.208702 1200.0 69.033096 20000.0 71.012299 46000.0 71.309097 1400.0 73.028 16000.0 75.347298 1400.0 78.408699 1700.0 81.032898 14000.0 83.012398 12000.0 83.019501 1800.0 83.048599 120000.0 84.019997 190000.0 84.024399 2800.0 84.396103 1500.0 85.027901 240000.0 85.747101 1400.0 87.007301 3100.0 87.0438 2200.0 89.842903 1600.0 90.931999 80000.0 91.718201 1500.0 92.2742 4300.0 95.048698 41000.0 96.958603 4100.0 97.028198 7200.0 97.064499 4000.0 97.272697 1900.0 99.043602 20000.0 99.080101 8800.0 99.314499 36000.0 99.320297 1800.0 102.931999 10000.0 109.064301 23000.0 111.909203 1700.0 112.9841 11000.0 113.059196 13000.0 113.095596 50000.0 115.295097 1500.0 123.043602 99000.0 123.080399 5100.0 127.074997 1900.0 127.111298 10000.0 128.417007 1500.0 128.861404 1700.0 130.955795 1500.0 137.095703 15000.0 137.597198 1900.0 139.101196 3600.0 139.111298 230000.0 139.121094 3400.0 146.921997 130000.0 147.9198 4500.0 148.937393 13000.0 149.095795 3100.0 149.132004 12000.0 149.935394 31000.0 151.111404 33000.0 153.091003 4700.0 153.345093 1600.0 155.093399 2200.0 155.106293 1400000.0 155.119797 5500.0 155.132904 2300.0 156.410995 2300.0 157.121902 130000.0 158.566696 2300.0 161.719604 1800.0 163.111206 7900.0 164.864304 1500.0 165.113495 4200.0 165.127106 420000.0 165.141098 4200.0 167.1064 150000.0 169.122101 8700.0 170.507202 2000.0 174.954803 71000.0 175.111496 12000.0 175.955902 1700.0 176.960693 1600.0 177.127106 190000.0 179.106598 10000.0 179.141693 4300.0 181.123596 1600.0 183.101395 120000.0 185.117096 47000.0 186.176498 1700.0 187.132507 5900.0 191.106598 3100.0 192.927902 120000.0 192.972397 1900.0 193.122192 510000.0 193.925705 56000.0 195.101303 46000.0 195.137802 39000.0 195.202103 1700.0 197.117096 77000.0 201.148605 7000.0 201.812698 1500.0 203.106995 17000.0 205.122406 39000.0 206.113297 2300.0 206.130096 130000.0 209.117401 60000.0 209.135406 2200.0 211.132706 180000.0 213.112305 510000.0 213.132706 4500.0 214.828903 1600.0 217.159195 5800.0 221.117493 1800000.0 223.133194 130000.0 235.131897 3000.0 239.128204 130000.0 241.145096 2700.0 242.151901 48000.0 247.133698 26000.0 248.902695 2800.0 261.149414 50000.0 263.167297 1700.0 265.307404 1900.0 270.839905 2000.0 279.158691 29000.0 297.170105 5400.0 299.237488 9200.0 299.681396 1700.0 316.254303 1600.0 316.987396 2100.0 328.621613 1500.0 329.235687 2500.0 339.180389 12000.0 343.189209 1900.0 343.227203 63000.0 351.255096 2200.0 361.238007 86000.0 379.24881 670000.0 379.288788 2200.0 387.090088 1900.0 397.059113 3000.0 397.090607 11000.0 397.120392 29000.0 397.151398 120000.0 397.173096 110000.0 397.258911 18000000.0 397.34549 84000.0 397.367188 130000.0 397.397491 38000.0 397.428192 9900.0 397.457794 2800.0 398.106812 2600.0 398.261902 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431291 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(S)-HpDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\CC(OO)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ INCHIAUX=BNHQALRBDJVUQB-VIIQGJSXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431291 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431291 SCANS=1 55.018902 25000.0 57.034599 4100000.0 59.013901 9900000.0 59.018299 39000.0 65.039703 1100000.0 67.018997 1300000.0 67.055397 1000000.0 69.034599 1700000.0 71.013901 590000.0 71.050301 80000.0 79.055397 290000.0 80.026802 490000.0 81.034599 860000.0 81.071098 21000.0 83.050301 2400000.0 91.022102 230000.0 91.055298 1100000.0 92.307899 150000.0 93.034599 2300000.0 93.070999 1500000.0 95.050201 4800000.0 97.065903 3300000.0 105.070999 910000.0 106.042397 760000.0 107.050201 920000.0 107.0867 1400000.0 109.065903 2300000.0 111.081596 30000000.0 113.060898 49000.0 113.097298 270000.0 115.055298 550000.0 117.070999 1300000.0 119.050301 840000.0 119.086601 2700000.0 120.057999 370000.0 121.065903 1400000.0 121.102203 1000000.0 123.081497 1300000.0 125.097198 310000.0 127.076302 39000.0 129.070908 61000.0 130.042206 40000.0 131.050201 430000.0 131.086594 690000.0 132.057999 210000.0 133.065903 460000.0 133.092804 22000.0 133.102295 2900000.0 134.073807 450000.0 135.081604 1700000.0 135.117798 220000.0 137.086395 140000.0 137.097198 11000000.0 137.108093 110000.0 139.1129 56000.0 141.091599 24000.0 143.050095 460000.0 143.086502 360000.0 145.065903 590000.0 145.102295 830000.0 146.073898 90000.0 147.081604 750000.0 147.106796 39000.0 147.117996 3700000.0 149.060593 25000.0 149.097198 3300000.0 151.112793 2100000.0 153.091995 170000.0 155.086594 13000.0 157.065796 290000.0 157.102097 260000.0 159.081406 320000.0 159.117996 1200000.0 160.089294 320000.0 161.097107 970000.0 161.133698 240000.0 163.076294 240000.0 163.112793 6300000.0 163.126602 130000.0 165.128403 37000.0 167.107697 510000.0 169.065704 64000.0 171.081299 370000.0 171.117996 310000.0 172.089401 180000.0 173.097107 450000.0 173.133499 2900000.0 174.105103 150000.0 174.9561 36000.0 175.112793 1100000.0 175.148697 81000.0 177.091705 36000.0 177.128296 940000.0 179.107498 17000.0 183.080902 46000.0 183.117493 40000.0 185.097397 270000.0 185.133499 1100000.0 186.104996 23000.0 187.1129 680000.0 187.149399 150000.0 189.128494 3600000.0 189.164703 30000.0 191.108093 19000.0 191.144196 67000.0 197.097702 51000.0 199.112793 300000.0 199.149399 440000.0 200.120605 36000.0 201.128204 210000.0 201.164993 4200000.0 202.136307 11000.0 203.1073 66000.0 203.143997 210000.0 209.133408 25000.0 211.113602 40000.0 213.128403 110000.0 215.144196 510000.0 222.977203 12000.0 225.128799 86000.0 225.165405 130000.0 227.144302 960000.0 227.180099 49000.0 229.123505 160000.0 229.159607 480000.0 243.175095 90000.0 245.154297 1000000.0 247.170502 29000.0 253.159607 52000.0 269.190887 33000.0 273.149597 300000.0 279.212311 18000.0 281.227692 380000.0 297.222687 470000.0 323.201996 43000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431292 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=18-epi-18-F3t-IsoP [M-H]- PI=JM. Galano, T. 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257.126587 3700.0 257.154388 490000.0 257.182404 5200.0 259.169891 77000.0 261.149689 92000.0 261.185699 400000.0 263.201691 71000.0 269.188904 4600.0 270.148285 1500.0 271.17041 300000.0 271.206512 370000.0 273.150299 3300.0 275.140015 2500.0 275.165009 580000.0 275.195709 7500.0 277.180511 30000.0 279.168915 9700.0 279.196686 280000.0 287.201294 82000.0 289.180786 1700000.0 289.207886 23000.0 293.17569 78000.0 297.185699 810000.0 302.409393 1600.0 305.213501 5700.0 306.04129 1800.0 307.163513 5500.0 307.191315 1300000.0 307.226715 5800.0 313.181396 3000.0 315.196503 680000.0 325.584503 2000.0 328.181702 1600.0 333.207092 630000.0 351.074188 2300.0 351.129608 19000.0 351.147095 9600.0 351.217499 6700000.0 351.287994 9600.0 351.304993 9600.0 374.866394 1600.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431293 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=18-F3t-IsoP [M-H]- PI=JM. Galano, T. 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Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=OSXOPUBJJDUAOJ-MBYQGORISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431295 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431295 SCANS=1 55.018799 450000.0 57.034599 8300000.0 59.013901 18000000.0 59.017502 71000.0 65.039703 590000.0 67.055298 1200000.0 69.034599 880000.0 71.013901 1900000.0 71.046097 150000.0 71.050201 22000000.0 71.054199 50000.0 79.055298 67000.0 81.034599 170000.0 83.050301 1800000.0 85.029404 45000.0 85.065903 520000.0 87.045197 1100000.0 91.055298 790000.0 92.308296 47000.0 93.070999 1400000.0 95.050301 500000.0 97.059998 80000.0 97.065804 8100000.0 105.070999 1700000.0 106.042198 20000.0 107.050102 71000.0 107.086601 4800000.0 109.065903 950000.0 111.081497 740000.0 113.060799 69000.0 115.055298 550000.0 117.0709 1400000.0 119.086601 2600000.0 121.065804 340000.0 121.102303 4000000.0 123.081497 4100000.0 125.097 340000.0 127.076401 80000.0 129.070908 41000.0 131.086395 550000.0 133.102295 6800000.0 135.081696 500000.0 135.117996 3200000.0 137.097 650000.0 143.086594 500000.0 145.102203 1100000.0 147.081406 510000.0 147.117905 3000000.0 149.060104 47000.0 149.097107 980000.0 149.133408 810000.0 151.112595 180000.0 153.091797 450000.0 157.101807 150000.0 159.081406 34000.0 159.117905 2300000.0 161.097107 160000.0 161.133606 1800000.0 163.076294 910000.0 163.112701 65000.0 163.1492 120000.0 167.107498 110000.0 171.117798 280000.0 173.096802 280000.0 173.133499 2200000.0 174.955902 22000.0 175.112503 200000.0 175.149094 1200000.0 177.091599 150000.0 179.107895 32000.0 181.123093 230000.0 185.133408 380000.0 187.1492 3500000.0 189.164795 680000.0 195.138596 140000.0 199.1492 620000.0 201.128403 29000.0 201.164902 340000.0 203.107803 50000.0 207.138702 630000.0 211.149902 35000.0 213.164597 550000.0 215.180298 440000.0 227.180695 2100000.0 233.154495 57000.0 241.196198 4900000.0 243.211197 360000.0 245.190506 660000.0 247.170197 32000.0 253.196106 220000.0 255.174896 240000.0 269.191498 31000.0 271.170502 150000.0 271.205414 110000.0 281.227386 4200000.0 285.185791 910000.0 287.201508 670000.0 299.238007 3500000.0 325.217285 1100000.0 343.227905 930000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431296 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=2,3-dinor-15-epi-15-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=IDKLJIUIJUVJNR-WHLNSVFBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431296 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431296 SCANS=1 50.595699 4400.0 56.3573 3800.0 56.515701 5000.0 57.0331 270000.0 58.487701 1300.0 58.5802 4900.0 59.012299 2500.0 59.296299 2700.0 60.816502 6200.0 62.352001 3800.0 62.410801 4800.0 66.592102 5600.0 67.362297 5300.0 69.033096 240000.0 71.012299 230000.0 71.048798 20000.0 71.057404 5800.0 72.348602 5300.0 76.287399 5500.0 79.1838 1200.0 80.5802 4500.0 81.032997 52000.0 81.4851 4400.0 81.817101 1200.0 83.0439 34000.0 83.044403 8800.0 83.048698 1600000.0 83.053802 12000.0 84.020302 37000.0 84.539703 5600.0 85.028297 6700.0 85.064301 6000.0 86.3013 2800.0 87.007004 1800.0 87.0905 5500.0 88.050201 4400.0 89.202599 4100.0 91.053902 160000.0 92.272903 20000.0 92.927498 2500.0 93.033302 13000.0 95.048798 250000.0 96.9589 2500.0 97.0644 160000.0 97.409203 4600.0 98.985199 1300.0 99.073303 24000.0 99.075203 10000.0 99.080002 1700000.0 99.086601 24000.0 99.089699 6300.0 102.4077 2500.0 104.952698 1900.0 106.0411 10000.0 107.048897 25000.0 107.085297 24000.0 108.009399 1400.0 108.056503 67000.0 108.9226 37000.0 109.0644 100000.0 111.0439 5300.0 111.072098 4100.0 111.080101 950000.0 111.088097 5900.0 112.584198 4000.0 113.059196 2300.0 113.095802 550000.0 115.075203 54000.0 116.927002 15000.0 117.069298 24000.0 119.0765 11000.0 119.085197 1100000.0 119.091698 6000.0 119.1091 5700.0 121.064598 31000.0 124.3153 1600.0 125.096001 37000.0 127.038696 2100.0 130.942902 6600.0 135.080399 34000.0 135.115906 4800.0 137.0746 36000.0 137.095795 9900000.0 137.117401 14000.0 137.130905 4700.0 139.111496 180000.0 145.089203 9000.0 145.100998 1300000.0 145.112793 16000.0 145.951004 1500.0 146.960007 68000.0 147.116592 16000.0 147.969193 4200.0 153.090897 2800.0 153.126999 33000.0 155.142807 6500.0 163.091003 3100.0 163.111694 1100000.0 163.1241 5000.0 163.148102 40000.0 165.127304 740000.0 167.143204 48000.0 174.955002 130000.0 175.958099 10000.0 177.127396 34000.0 177.785507 1500.0 179.142807 4400.0 180.114502 35000.0 181.122498 100000.0 181.158707 16000.0 182.953995 8000.0 183.138107 1600000.0 183.154907 8700.0 183.162201 3300.0 186.931 1400.0 188.856598 4500.0 189.126999 1600.0 189.164001 9800.0 190.135605 13000.0 191.143204 170000.0 191.179596 86000.0 195.138306 200000.0 201.163895 210000.0 203.978394 5800.0 207.174606 100000.0 209.154007 850000.0 209.174301 2700.0 209.190399 58000.0 210.949295 260000.0 219.174896 2000000.0 227.180405 33000.0 228.9599 50000.0 235.170395 14000.0 237.135803 12000.0 237.185593 5200000.0 238.242294 7000.0 245.190598 240000.0 246.186905 5200.0 251.339005 6700.0 253.178696 9100.0 257.061707 1500.0 257.137695 1700.0 263.201813 59000.0 266.665009 2800.0 276.184387 7400.0 310.420288 2700.0 314.308411 5000.0 321.687195 1900.0 325.202209 31000.0 342.395996 4500.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431297 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=2,3-dinor-15-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431297 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431297 SCANS=1 50.056801 5700.0 53.054298 3100.0 53.841599 7200.0 57.0331 390000.0 59.012402 2300.0 59.097198 2900.0 59.296101 17000.0 59.740799 6400.0 60.375599 1300.0 62.251301 3500.0 64.406303 2900.0 65.0382 17000.0 65.426003 2700.0 69.033096 340000.0 69.388802 1300.0 70.804703 2700.0 70.861702 3000.0 71.012398 320000.0 71.048698 9000.0 73.136002 8800.0 79.053398 1400.0 81.033096 93000.0 81.069 7600.0 82.496201 6100.0 83.043503 8200.0 83.0439 43000.0 83.044899 9500.0 83.048698 2300000.0 83.053802 22000.0 83.668404 3500.0 84.020203 45000.0 84.549004 5500.0 85.028198 5600.0 85.064499 16000.0 87.161301 7500.0 89.202698 5100.0 91.053902 210000.0 92.273399 50000.0 93.032997 14000.0 93.07 7800.0 94.354401 6200.0 95.048698 490000.0 95.052803 6700.0 96.885002 2900.0 96.958504 9600.0 97.064301 240000.0 99.074097 21000.0 99.080002 2300000.0 99.086601 16000.0 103.207802 3500.0 103.428802 6100.0 104.7537 2800.0 104.927902 8800.0 105.177597 8500.0 106.040703 10000.0 107.048698 42000.0 107.085098 32000.0 108.056503 68000.0 108.762802 2800.0 108.922401 43000.0 109.064499 170000.0 109.558998 6700.0 111.043701 8400.0 111.072304 7800.0 111.080101 1400000.0 113.059196 5900.0 113.095703 880000.0 115.068199 3200.0 115.075104 99000.0 116.393997 8500.0 116.927299 23000.0 117.069603 52000.0 117.4021 7400.0 119.049004 1400.0 119.076401 19000.0 119.085197 1600000.0 120.056702 16000.0 121.064499 31000.0 121.100899 4100.0 124.051804 6300.0 125.0597 3800.0 125.096001 47000.0 127.112 13000.0 133.064697 3600.0 134.072403 1700.0 135.080002 43000.0 135.116196 14000.0 137.061096 4600.0 137.074005 25000.0 137.095795 14000000.0 137.117599 26000.0 138.401901 6600.0 138.5979 8000.0 139.111404 200000.0 145.089096 19000.0 145.100906 2000000.0 145.112793 20000.0 146.959793 71000.0 147.080307 12000.0 147.116394 7300.0 148.088806 5200.0 151.111099 7100.0 152.4077 4000.0 153.090897 2200.0 153.127106 56000.0 153.592499 6600.0 155.1427 19000.0 156.242203 3200.0 158.526093 1400.0 161.096207 4600.0 161.5905 1600.0 163.097595 5900.0 163.111603 1500000.0 163.148102 140000.0 165.127304 1100000.0 166.099594 3100.0 167.142899 60000.0 174.954803 130000.0 175.958405 7200.0 176.960007 2200.0 177.126907 49000.0 179.143097 7600.0 180.114197 49000.0 181.122406 150000.0 181.158493 3800.0 182.953293 6200.0 183.120895 17000.0 183.138 2400000.0 183.154694 42000.0 186.720596 7500.0 187.464706 6700.0 188.084793 8900.0 188.923492 2400.0 189.075806 2100.0 189.164505 31000.0 190.135696 6300.0 191.143204 220000.0 191.179504 140000.0 195.138107 290000.0 201.163696 290000.0 207.174896 130000.0 209.137604 9700.0 209.1539 1300000.0 209.189606 99000.0 209.516602 5700.0 210.948807 330000.0 216.346207 2900.0 217.160706 13000.0 219.174698 3000000.0 227.179901 54000.0 228.960297 37000.0 235.170898 6700.0 237.135803 17000.0 237.185501 7700000.0 237.210907 8900.0 242.550201 3800.0 244.3349 9300.0 245.190506 410000.0 250.087997 6800.0 263.201385 160000.0 275.456085 6600.0 279.013 2100.0 305.625793 8200.0 325.202301 86000.0 337.285004 1500.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431298 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=20-epi-20-F3t-NeuroP-DPAn-3 [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\C/C=C\CCCCCC(O)=O)[C@@H](/C=C/[C@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=OGWNLPPYWRCLEL-UTVGKDMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431298 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431298 SCANS=1 52.630798 1300.0 57.033001 41000.0 57.990398 1200.0 58.708099 1300.0 59.012402 27000.0 60.473701 1600.0 61.987099 4000.0 62.087601 1400.0 69.033203 5800.0 71.012299 56000.0 71.048798 28000.0 73.028099 5500.0 75.532097 1500.0 76.3209 1600.0 81.032997 1500.0 83.048798 50000.0 85.243797 1500.0 87.007301 48000.0 89.676102 1900.0 92.274399 4200.0 93.069504 3700.0 94.812103 9500.0 95.048798 45000.0 96.958504 1600.0 97.0644 66000.0 98.597397 1500.0 99.0438 23000.0 109.0644 12000.0 109.088501 1800.0 111.080101 17000.0 112.984901 2400.0 113.059402 59000.0 113.095901 2700.0 114.944199 1700.0 116.927101 10000.0 118.964798 3400.0 121.101303 2000.0 123.0802 22000.0 125.095703 4600.0 127.038002 1500.0 127.111298 21000.0 128.770096 1500.0 129.707901 1700.0 130.876801 1900.0 130.965195 7400.0 133.101105 13000.0 135.116501 5900.0 137.059006 2100.0 137.095993 3900.0 138.067505 21000.0 139.075394 5700.0 141.090897 40000.0 142.073898 1500.0 143.069504 3400.0 143.106003 9300.0 146.9599 170000.0 147.116501 8500.0 149.095795 5000.0 151.111603 11000.0 153.091202 2200.0 153.127106 11000.0 155.105698 3800.0 158.9776 35000.0 160.342102 1700.0 163.111801 7200.0 165.128098 4000.0 167.106705 21000.0 169.122696 7600.0 173.551498 1700.0 174.923706 18000.0 174.955002 3600000.0 175.059494 1900.0 175.438705 1800.0 175.864594 2300.0 175.958496 8400.0 176.507294 1900.0 178.477997 1800.0 179.106598 17000.0 181.1082 2800.0 181.122406 270000.0 181.134598 2000.0 187.148407 7400.0 189.1633 1800.0 191.106796 39000.0 193.122406 91000.0 195.138107 14000.0 201.162903 2500.0 209.1548 1700.0 215.179306 5300.0 219.138504 2200.0 221.154007 4500.0 227.179001 13000.0 233.155304 2200.0 233.190598 17000.0 239.164307 100000.0 241.195602 55000.0 242.943298 160000.0 243.018707 2600.0 245.227295 2300.0 247.170593 26000.0 249.186203 51000.0 253.193405 2600.0 255.211197 27000.0 259.170288 110000.0 259.196411 2100.0 259.205902 14000.0 261.185699 130000.0 267.638611 1700.0 271.170288 26000.0 271.200409 2100.0 271.243408 2500.0 273.190887 2700.0 273.222198 66000.0 275.201385 33000.0 277.1521 6900.0 277.180695 300000.0 279.196106 2400.0 281.227295 130000.0 282.878113 47000.0 285.153198 5500.0 285.185913 460000.0 285.217896 2800.0 287.201385 47000.0 289.181 40000.0 289.217194 150000.0 291.231689 2800.0 292.394989 1900.0 299.202087 200000.0 299.237091 46000.0 303.196594 450000.0 305.212708 6600.0 307.228485 78000.0 310.871887 84000.0 311.16861 2500.0 315.232605 57000.0 317.212097 880000.0 317.24231 8100.0 321.207611 64000.0 325.217194 720000.0 325.681091 1800.0 331.967285 2000.0 333.155792 13000.0 333.193298 2200.0 333.240601 2500.0 335.181213 4200.0 335.222809 1200000.0 341.211395 2300.0 343.227814 530000.0 343.260895 2000.0 361.172089 2300.0 361.192993 6800.0 361.238586 600000.0 361.272614 6800.0 379.116302 2500.0 379.147797 20000.0 379.248993 5700000.0 379.327393 6900.0 379.348602 15000.0 379.377014 3500.0 527.935791 1800.0 629.296692 2000.0 634.718994 1900.0 1007.312927 2000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431299 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=20-epi-20-F4t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCC(O)=O)[C@@H](/C=C/[C@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=CJWASNYUTHNACM-CCDUXTSYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431299 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431299 SCANS=1 57.0345 16000.0 59.011101 3000.0 59.013901 72000.0 59.016899 2700.0 65.039597 2500.0 69.034599 19000.0 71.013901 71000.0 71.050201 41000.0 81.034599 9000.0 83.046204 2500.0 83.050301 140000.0 85.066101 8200.0 86.560997 1400.0 91.055199 19000.0 93.034798 5900.0 93.070999 12000.0 95.050598 12000.0 97.065804 27000.0 104.953796 7100.0 105.070801 11000.0 106.042503 6300.0 107.050201 2500.0 107.086899 18000.0 109.065903 46000.0 111.081596 22000.0 112.985397 2700.0 113.097198 3700.0 117.071198 3300.0 119.050301 6300.0 119.086601 10000.0 121.0299 1700.0 121.065697 8600.0 121.102203 8600.0 123.081596 66000.0 125.097 15000.0 127.0401 2100.0 131.086807 11000.0 133.065796 1600.0 133.102295 25000.0 134.073898 3300.0 135.081497 12000.0 135.117905 31000.0 137.097305 22000.0 138.068802 29000.0 139.076401 3600.0 141.092102 27000.0 143.086899 2100.0 143.107895 6200.0 145.102203 7500.0 146.9608 6500.0 147.080994 5500.0 147.117996 32000.0 149.097198 33000.0 149.133606 3500.0 150.915695 11000.0 151.112701 15000.0 153.091995 7400.0 154.947205 11000.0 155.108093 1700.0 157.102005 2900.0 159.082001 2800.0 159.117706 9600.0 160.089401 9200.0 161.096695 11000.0 163.076996 2600.0 163.112198 16000.0 165.128296 2000.0 167.107803 19000.0 169.123795 5000.0 171.118301 7300.0 172.958099 14000.0 173.097 2600.0 173.132904 2200.0 174.106003 2000.0 174.955902 9600.0 175.112701 8600.0 175.148499 2600.0 176.929596 22000.0 177.091797 7900.0 177.129105 12000.0 178.933395 2800.0 178.948593 6900.0 179.107605 49000.0 181.123306 11000.0 185.133301 7600.0 186.104507 2100.0 187.148895 3600.0 189.090698 1800.0 189.128098 7900.0 189.164307 2800.0 191.107697 10000.0 193.123596 14000.0 194.905701 5100.0 194.9245 3000.0 194.940094 43000.0 195.139008 1900.0 196.942993 5000.0 197.860596 1700.0 199.149399 5600.0 200.880997 3000.0 201.128906 2200.0 201.164703 3100.0 203.107605 2400.0 203.143799 1700.0 203.179993 6200.0 212.918198 4100.0 212.937897 18000.0 213.165207 17000.0 215.144302 2100.0 215.179993 8900.0 216.923904 2600.0 217.159103 11000.0 219.139099 2100.0 221.155502 2500.0 224.938599 3200.0 225.165802 5700.0 229.159897 6000.0 230.246201 1500.0 231.138794 2600.0 231.175293 30000.0 233.156204 2500.0 237.150406 2700.0 237.320099 1500.0 239.180695 25000.0 240.872696 3700.0 240.932999 25000.0 241.196304 2400.0 243.175095 6400.0 243.211105 8800.0 244.917496 6100.0 245.154694 1800.0 247.170303 19000.0 253.196396 16000.0 257.154785 11000.0 257.191498 11000.0 259.170288 37000.0 262.927307 10000.0 269.190094 1800.0 269.226715 1600.0 271.206787 38000.0 273.187805 1800.0 275.164886 15000.0 277.181305 1900.0 279.211914 26000.0 283.169495 6900.0 285.187286 3000.0 287.168915 2400.0 287.200897 19000.0 289.217896 2500.0 297.185699 11000.0 297.222595 10000.0 301.180695 5600.0 305.211487 11000.0 312.845215 6000.0 315.196808 40000.0 323.201294 10000.0 333.207703 7600.0 341.213806 3100.0 359.123505 1600.0 371.953094 1600.0 377.233307 11000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431300 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=20-F3t-NeuroP-DPAn-3 [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\C/C=C\CCCCCC(O)=O)[C@@H](/C=C/[C@@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=OGWNLPPYWRCLEL-YMMHRWFFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431300 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431300 SCANS=1 79.044098 1400.0 83.048798 7000.0 83.939301 1300.0 85.064499 1400.0 87.007301 51000.0 87.133499 2700.0 89.619202 2800.0 90.672302 1600.0 92.368202 1500.0 94.721001 1500.0 95.048798 51000.0 96.958801 1700.0 96.9841 1700.0 97.0644 72000.0 97.839996 1700.0 99.0438 29000.0 99.556099 1700.0 100.291 1500.0 101.8507 1600.0 106.185799 1500.0 110.315903 2800.0 111.043503 2600.0 112.984299 6000.0 113.059402 71000.0 116.927399 12000.0 116.972 1500.0 118.964798 14000.0 123.153198 1500.0 124.147598 2900.0 125.229698 3100.0 127.0383 1500.0 130.876801 3600.0 130.942795 1800.0 130.964706 4400.0 137.059494 4200.0 139.074997 2100.0 143.069595 4300.0 146.9599 280000.0 150.135498 1400.0 158.977493 46000.0 159.064697 2200.0 164.925705 4200.0 165.492401 1500.0 168.356903 3200.0 168.861893 1600.0 174.868195 2200.0 174.923904 23000.0 174.955002 4800000.0 174.979202 12000.0 174.986893 23000.0 175.059998 1700.0 175.200699 1500.0 175.958405 23000.0 178.579102 1500.0 181.122406 55000.0 191.106506 2400.0 193.121902 12000.0 196.868195 3900.0 197.903397 2100.0 199.434494 1600.0 201.879898 1700.0 217.901001 4400.0 221.009003 1600.0 226.362 1800.0 239.164703 16000.0 241.195297 4300.0 242.9431 200000.0 243.017899 6600.0 243.121902 1800.0 249.185898 7900.0 255.211197 1700.0 259.170288 14000.0 260.933197 1700.0 261.185608 17000.0 268.767609 1700.0 273.223785 4900.0 275.201202 1600.0 277.180603 51000.0 281.227203 19000.0 282.592407 1600.0 282.877991 73000.0 285.186188 90000.0 287.201904 6300.0 289.183899 1700.0 289.217499 26000.0 299.149689 2700.0 299.201691 37000.0 299.232697 2000.0 303.196411 90000.0 307.229614 4500.0 310.871399 110000.0 311.168396 4400.0 313.045197 1700.0 317.212006 200000.0 321.207214 5800.0 325.217407 140000.0 330.73941 1600.0 333.156097 31000.0 333.191803 5200.0 335.222809 250000.0 341.844604 1800.0 343.227509 110000.0 344.107208 3400.0 355.369385 1700.0 361.238586 130000.0 379.248993 1300000.0 419.675995 1700.0 433.746887 1900.0 455.997711 1900.0 463.25351 1600.0 475.242493 1700.0 510.006805 1700.0 534.260986 1800.0 550.891785 1800.0 550.988586 1700.0 599.660889 1900.0 637.86261 2000.0 661.785095 3200.0 851.128723 1600.0 880.599182 1900.0 968.644714 1800.0 1033.220459 3900.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431301 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=20-F4t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCC(O)=O)[C@@H](/C=C/[C@@H](O)CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=CJWASNYUTHNACM-RIUMACHSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431301 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431301 SCANS=1 50.236301 4200.0 51.0126 3300.0 51.4804 2200.0 51.8699 3700.0 52.013302 4900.0 53.890301 1400.0 54.080601 4900.0 54.458199 3300.0 56.934299 1300.0 57.0331 180000.0 57.955799 4100.0 59.012299 400000.0 59.891399 1500.0 60.902699 4000.0 62.578201 3900.0 63.734402 4600.0 63.762402 3200.0 65.0382 18000.0 65.1409 5400.0 66.254501 4400.0 67.053703 12000.0 68.4748 3000.0 69.032997 170000.0 71.006302 5300.0 71.012299 1300000.0 71.016296 3000.0 71.048698 470000.0 72.287399 1400.0 73.028 19000.0 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121.1008 110000.0 123.0718 3000.0 123.080101 520000.0 123.088203 5700.0 123.357101 2700.0 125.095703 160000.0 126.788696 5500.0 127.012001 1700.0 127.038597 2200.0 127.075203 17000.0 127.890404 5100.0 129.090698 7300.0 129.747406 5500.0 131.085098 110000.0 133.100906 410000.0 134.072205 6100.0 134.274597 4400.0 135.0802 130000.0 135.116501 500000.0 137.095795 210000.0 137.104294 3100.0 137.284302 5700.0 138.058197 1700.0 138.067307 300000.0 139.075302 41000.0 139.111298 25000.0 141.090698 510000.0 143.069595 2100.0 143.085297 38000.0 143.106201 180000.0 145.100998 120000.0 146.072495 24000.0 146.9599 10000.0 147.080307 33000.0 147.116501 340000.0 147.126999 4200.0 148.088699 8200.0 149.059799 5600.0 149.095795 260000.0 149.105896 4500.0 149.132095 87000.0 149.925797 1900.0 151.111603 170000.0 153.090805 130000.0 153.127396 9300.0 155.106796 36000.0 157.101105 43000.0 159.080002 6200.0 159.116592 160000.0 160.087997 64000.0 160.585205 5300.0 161.095901 130000.0 161.132507 52000.0 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203.143005 75000.0 203.179901 150000.0 205.122498 54000.0 205.1586 11000.0 207.138199 35000.0 209.154099 40000.0 211.148697 34000.0 213.164001 350000.0 215.143799 25000.0 215.179703 47000.0 216.151703 13000.0 217.159195 160000.0 219.138702 33000.0 221.154007 19000.0 225.164001 190000.0 227.143906 14000.0 229.159302 35000.0 229.196304 9400.0 231.138702 32000.0 231.174896 990000.0 231.193298 2100.0 233.153503 60000.0 237.148499 230000.0 239.144196 7800.0 239.180206 1300000.0 240.376602 5200.0 240.867798 2400.0 240.927002 2400.0 241.195602 90000.0 243.175003 160000.0 243.211197 320000.0 245.154495 49000.0 247.169907 830000.0 247.196304 4500.0 251.181595 3600.0 253.195801 420000.0 255.1745 10000.0 257.154388 500000.0 257.190704 670000.0 259.170105 540000.0 259.200409 12000.0 259.20639 23000.0 259.784485 6000.0 261.149902 27000.0 261.221313 23000.0 269.154388 73000.0 269.189911 33000.0 269.22699 29000.0 271.175812 35000.0 271.206604 1400000.0 271.236603 27000.0 273.154602 6100.0 273.185303 160000.0 275.14151 4900.0 275.165009 1400000.0 275.195099 19000.0 277.181 87000.0 279.185699 2300.0 279.211609 1300000.0 283.139191 12000.0 283.170197 1100000.0 285.185699 220000.0 287.165588 250000.0 287.201294 1200000.0 287.232697 12000.0 289.217102 390000.0 295.205811 4100.0 297.185791 740000.0 297.221985 1000000.0 301.180695 1200000.0 302.843994 2700.0 303.196106 95000.0 305.180298 11000.0 305.212311 1100000.0 313.216797 210000.0 315.196411 3300000.0 315.227386 97000.0 319.190887 72000.0 323.1716 10000.0 323.201385 2100000.0 324.179596 6000.0 330.842285 2000.0 331.174988 2100.0 331.227112 24000.0 333.168488 9600.0 333.207001 1500000.0 338.585114 3300.0 341.168091 5500.0 341.211914 1700000.0 356.592804 6000.0 359.222809 1100000.0 377.134186 57000.0 377.233185 12000000.0 377.310089 14000.0 377.332886 24000.0 386.686798 5200.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431302 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=20-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIAUX=YUZXOJOCNGKDNI-LFVREGEGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431302 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431302 SCANS=1 55.019001 120000.0 57.034599 4100000.0 59.013901 18000000.0 65.039703 920000.0 67.055397 2300000.0 69.034599 1500000.0 71.013901 1400000.0 71.046204 150000.0 71.050301 21000000.0 71.054298 290000.0 79.055397 150000.0 81.070999 250000.0 83.050301 1600000.0 85.066002 480000.0 91.055397 1400000.0 92.308403 310000.0 93.070999 3000000.0 95.050201 270000.0 97.065903 5700000.0 99.081802 55000.0 105.070999 2900000.0 107.0867 10000000.0 107.094002 120000.0 109.065903 650000.0 111.081497 360000.0 115.055397 940000.0 117.071098 2000000.0 119.086601 5700000.0 121.065804 150000.0 121.102303 8400000.0 123.081596 2100000.0 127.076302 92000.0 129.071106 140000.0 131.086594 1300000.0 133.091995 210000.0 133.102295 19000000.0 133.110901 190000.0 135.081802 160000.0 135.107605 69000.0 135.117996 8100000.0 137.097305 400000.0 141.071106 97000.0 143.086594 1500000.0 145.102295 2400000.0 147.081604 92000.0 147.117996 5900000.0 149.060898 100000.0 149.097107 670000.0 149.133606 2900000.0 151.1129 72000.0 153.092102 600000.0 157.102295 470000.0 159.117996 6100000.0 160.089005 65000.0 161.133698 4100000.0 163.076401 1000000.0 163.149094 680000.0 167.107605 120000.0 171.117996 780000.0 173.133606 5300000.0 174.955994 46000.0 175.112396 120000.0 175.149307 3000000.0 177.092102 200000.0 177.128601 45000.0 179.107895 61000.0 181.123398 140000.0 185.133499 840000.0 187.132202 96000.0 187.149307 11000000.0 187.162506 87000.0 189.1651 1800000.0 191.108307 55000.0 193.123001 140000.0 199.149307 1700000.0 201.164902 660000.0 203.107803 97000.0 203.180298 51000.0 205.123596 65000.0 207.138901 1500000.0 211.148895 84000.0 213.164902 1200000.0 215.180603 1000000.0 227.180801 7200000.0 231.138702 71000.0 233.154694 190000.0 239.180496 170000.0 241.1716 62000.0 241.196304 19000000.0 241.2155 150000.0 243.211502 290000.0 245.190994 730000.0 247.170197 550000.0 253.196198 470000.0 259.17041 280000.0 267.174896 140000.0 269.191101 92000.0 271.17041 370000.0 271.205994 200000.0 281.195801 340000.0 281.227386 20000000.0 281.259888 79000.0 285.186096 4600000.0 287.201599 1100000.0 297.221802 87000.0 299.23819 8100000.0 325.217712 4500000.0 343.228088 2800000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431303 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-epi-4-F3t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)CCC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=PHXISEYOLYYFEN-COSWWLHQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431303 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431303 SCANS=1 50.426399 3100.0 50.736599 2600.0 55.172401 1200.0 57.033001 260000.0 59.012299 110000.0 59.014801 2600.0 61.912102 2100.0 62.2047 2600.0 62.2756 2900.0 62.983601 2700.0 65.0382 13000.0 65.743103 3800.0 67.053703 19000.0 68.877197 3400.0 69.032997 290000.0 71.008797 4900.0 71.012199 750000.0 71.016296 7300.0 71.048599 370000.0 72.239304 1600.0 73.028 74000.0 80.084396 2600.0 81.033096 22000.0 82.206703 1500.0 83.012398 13000.0 83.048698 200000.0 85.028 62000.0 85.064301 20000.0 87.007202 53000.0 88.270203 3400.0 91.053703 20000.0 91.364899 3400.0 92.2743 8100.0 93.032997 14000.0 94.812103 15000.0 95.048599 220000.0 96.958504 2100.0 97.028 21000.0 97.064301 110000.0 97.069801 3000.0 99.043602 47000.0 99.080002 85000.0 101.009201 24000.0 101.022797 6500000.0 107.048897 14000.0 108.056503 13000.0 109.0644 120000.0 110.035797 4700.0 111.0438 8800.0 111.080101 22000.0 112.983704 2500.0 113.037903 3300.0 113.059196 72000.0 113.095596 220000.0 115.038498 320000.0 116.9263 5100.0 119.048698 2000.0 121.0644 77000.0 123.0438 24000.0 123.080002 400000.0 125.095703 33000.0 127.038498 94000.0 127.111298 91000.0 129.069504 4000.0 131.085098 89000.0 133.064606 2400.0 134.072205 8200.0 135.080002 46000.0 135.116394 190000.0 137.059204 4200.0 137.132004 98000.0 138.135193 3200.0 139.038406 18000.0 139.075195 10000.0 139.111298 88000.0 140.092697 1900.0 141.054596 11000.0 141.090607 36000.0 141.127106 12000.0 143.070007 2000.0 143.085297 4800.0 145.064102 6200.0 145.1008 3800.0 146.072403 7400.0 146.959702 180000.0 147.0802 60000.0 148.087601 100000.0 149.095795 440000.0 149.1315 18000.0 151.073395 2400.0 151.110596 2900.0 153.090805 2600.0 153.127197 110000.0 158.976898 22000.0 161.095795 24000.0 163.111206 24000.0 163.147202 12000.0 164.926697 2000.0 165.090805 7800.0 165.126694 51000.0 166.060699 4000.0 166.098801 9200.0 167.069504 2900.0 167.106598 39000.0 167.142593 11000.0 173.095901 12000.0 174.923096 3300.0 174.954803 3900000.0 174.986801 7600.0 175.075302 6100.0 175.111694 2400.0 177.163498 8600.0 181.121506 6600.0 181.473404 2900.0 182.401993 2800.0 185.0802 28000.0 187.1129 3300.0 189.163498 63000.0 191.069504 3100.0 191.141907 9600.0 191.179199 110000.0 192.077698 16000.0 193.158707 160000.0 197.080399 3700.0 203.179703 23000.0 205.158798 8900.0 207.174606 30000.0 215.144104 2100.0 215.179306 110000.0 217.195099 110000.0 218.166107 14000.0 219.153397 6700.0 219.174606 1200000.0 227.179001 26000.0 229.195404 2500.0 231.175003 12000.0 232.184204 3500.0 233.190308 270000.0 233.518707 3700.0 241.196106 120000.0 242.942703 160000.0 243.175201 9300.0 243.2108 180000.0 245.152298 4700.0 245.164398 4000.0 245.190506 1000000.0 245.2267 220000.0 251.202301 1900.0 255.211395 250000.0 259.179993 3400.0 259.206207 450000.0 261.222687 11000.0 271.206512 40000.0 271.240997 6100.0 273.221985 2900000.0 278.6474 4300.0 281.22699 590000.0 282.878815 24000.0 287.201294 2900.0 289.183289 4200.0 289.216888 920000.0 289.249786 9600.0 291.232513 68000.0 291.304993 2000.0 297.22171 39000.0 299.201691 180000.0 299.237091 2200000.0 305.212189 14000.0 307.227905 230000.0 310.872314 54000.0 311.169189 18000.0 312.253296 2400.0 313.514313 2000.0 315.197601 6800.0 315.232697 66000.0 317.212097 630000.0 317.247406 67000.0 325.216492 300000.0 333.154205 4100.0 333.244202 2500.0 335.180206 19000.0 335.222412 2000000.0 343.185608 8000.0 343.227203 600000.0 360.697296 3400.0 361.171509 5000.0 361.192505 4000.0 361.23819 1300000.0 361.273102 4900.0 379.147705 28000.0 379.248505 9800000.0 379.350098 13000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431304 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-F3t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=PHXISEYOLYYFEN-COTNDKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431304 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431304 SCANS=1 50.055 2500.0 50.341202 1900.0 52.022202 1700.0 52.712799 2400.0 53.7985 1600.0 53.9851 1900.0 55.3279 1900.0 57.033001 230000.0 57.186001 2700.0 59.012299 100000.0 59.669201 2200.0 61.986801 8400.0 65.038101 15000.0 65.218903 2000.0 66.225899 2600.0 66.327003 3000.0 66.368797 2400.0 67.053802 20000.0 68.330902 3000.0 69.032997 270000.0 69.0364 3900.0 70.113197 1600.0 70.886101 2900.0 71.012199 580000.0 71.018097 2800.0 71.048599 350000.0 73.027901 69000.0 76.610397 2200.0 77.324501 1800.0 79.955704 1600.0 81.032997 15000.0 82.740898 3300.0 83.012299 9400.0 83.048599 160000.0 85.028 53000.0 85.0644 29000.0 87.007301 57000.0 87.043098 3400.0 91.053802 26000.0 92.273102 6300.0 93.033096 9500.0 93.267799 1600.0 94.812302 3400.0 95.048599 200000.0 95.437302 3000.0 95.886398 3100.0 96.388496 3000.0 96.958099 1800.0 97.027901 19000.0 97.064301 120000.0 99.007202 4500.0 99.043503 51000.0 99.079903 60000.0 101.009102 17000.0 101.022797 5800000.0 106.041 1600.0 107.048698 7500.0 107.994499 2900.0 108.056297 11000.0 109.064301 110000.0 111.043404 6300.0 111.080101 15000.0 113.021599 1500.0 113.059196 72000.0 113.095596 170000.0 114.307098 1900.0 115.038498 280000.0 116.926697 9100.0 119.048897 4000.0 121.064301 71000.0 123.043701 21000.0 123.080002 350000.0 123.088501 3200.0 125.059502 7300.0 125.095596 29000.0 127.038498 84000.0 127.111099 78000.0 130.943298 2500.0 130.964493 3400.0 131.085007 82000.0 133.064407 4200.0 134.072098 8300.0 135.080002 40000.0 135.116302 160000.0 137.059006 9900.0 137.094696 2400.0 137.131897 73000.0 139.038101 8900.0 139.075104 7500.0 139.111298 79000.0 139.719498 2600.0 141.054306 17000.0 141.090607 24000.0 143.069794 2000.0 143.085495 6300.0 145.101105 7900.0 146.959793 170000.0 147.080093 59000.0 148.087799 42000.0 149.095703 390000.0 149.132004 6000.0 151.112595 3100.0 152.655502 3700.0 153.091003 6700.0 153.127197 80000.0 158.240707 3100.0 158.977005 23000.0 159.5233 2600.0 160.088196 1900.0 161.095596 20000.0 163.110901 12000.0 163.1483 12000.0 165.089798 3300.0 165.126999 45000.0 166.060898 1800.0 166.099106 9700.0 166.769394 2200.0 167.071106 3200.0 167.1064 35000.0 167.142303 8600.0 170.195999 2200.0 173.095703 5700.0 174.923294 2900.0 174.954803 3900000.0 174.966599 26000.0 175.024002 3500.0 177.163406 19000.0 181.121796 9200.0 185.080505 36000.0 187.110901 2600.0 188.120193 5500.0 189.163696 57000.0 191.179092 79000.0 192.078293 14000.0 193.086105 2400.0 193.158997 130000.0 196.868607 6300.0 197.594803 2200.0 203.179199 28000.0 205.157394 7700.0 207.1745 28000.0 210.089706 2200.0 215.179306 100000.0 217.195297 100000.0 218.167007 11000.0 219.142395 3400.0 219.1745 980000.0 219.205994 3200.0 221.118607 3700.0 227.179596 19000.0 230.399597 2500.0 231.174896 23000.0 231.212997 3500.0 233.190399 250000.0 241.195007 120000.0 242.942902 170000.0 243.174393 13000.0 243.211197 140000.0 244.1819 7900.0 245.164902 4700.0 245.190399 820000.0 245.226501 160000.0 255.211502 200000.0 257.6297 1800.0 259.206085 390000.0 261.22229 9400.0 271.206299 34000.0 271.2435 2700.0 272.591614 1800.0 273.221985 2500000.0 281.196411 4700.0 281.226898 490000.0 282.877197 32000.0 287.201904 5500.0 289.183594 3600.0 289.216888 660000.0 289.249695 3300.0 291.2323 47000.0 297.222107 31000.0 299.202393 110000.0 299.237213 1700000.0 303.578796 2100.0 305.210602 7700.0 307.227814 150000.0 310.871887 58000.0 311.167114 15000.0 315.198212 3800.0 315.2323 33000.0 317.212097 520000.0 317.247498 59000.0 325.216705 230000.0 333.155396 16000.0 333.239807 2600.0 335.180206 11000.0 335.222412 1600000.0 335.263794 5000.0 343.227295 460000.0 348.241608 3200.0 352.640015 2200.0 361.192596 13000.0 361.23819 1100000.0 361.272614 4800.0 371.131409 3700.0 374.491791 3500.0 379.116608 3400.0 379.248505 6600000.0 379.300903 2700.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431305 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-HDHA [M-H]- PI=JM. Galano, T. 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Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1CC([C@H](/C=C/C(O)CCC(O)=O)O)O[C@H]1C/C=C\C/C=C\C/C=C\CC INCHI=InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-20-19(25)16-21(28-20)18(24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19-,20+,21?/m0/s1 INCHIAUX=UCBGJOSAVMKADE-XZNDQCJYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431307 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431307 SCANS=1 57.034599 510000.0 58.0061 65000.0 59.013901 330000.0 69.034698 200000.0 71.013901 480000.0 71.050301 280000.0 73.029503 1000000.0 81.034599 44000.0 83.050301 440000.0 84.021797 15000.0 85.029602 120000.0 85.066002 120000.0 87.045197 43000.0 92.3078 16000.0 93.034698 97000.0 95.0504 220000.0 97.029503 94000.0 97.065903 300000.0 99.045197 89000.0 101.024498 630000.0 102.956902 10000.0 104.953903 150000.0 105.071098 10000.0 107.0504 870000.0 108.924004 60000.0 109.029503 9100.0 109.066101 31000.0 110.037598 35000.0 111.045197 160000.0 112.985802 41000.0 113.060898 63000.0 115.0401 75000.0 115.0765 39000.0 116.928596 120000.0 121.065903 160000.0 121.102402 140000.0 123.045303 34000.0 123.081703 960000.0 125.060997 420000.0 135.081497 8700.0 135.117996 63000.0 139.039902 9400.0 139.076706 26000.0 141.055801 110000.0 141.092102 38000.0 146.961304 110000.0 149.061005 14000.0 149.133499 38000.0 151.076508 95000.0 154.947403 120000.0 159.066193 61000.0 161.133606 110000.0 167.071304 160000.0 169.050705 59000.0 172.957901 260000.0 174.955994 240000.0 176.929398 140000.0 185.081802 84000.0 187.149399 350000.0 188.925201 28000.0 188.972 22000.0 189.128601 54000.0 194.940201 370000.0 207.139008 34000.0 210.905106 99000.0 212.937805 31000.0 228.915604 110000.0 238.899902 990000.0 240.932693 100000.0 244.916397 35000.0 256.9104 1400000.0 257.909912 15000.0 262.927399 50000.0 279.856415 56000.0 296.944214 51000.0 375.217896 130000.0 393.228912 150000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431308 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4(RS)-4-F4t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/C(O)CCC(O)=O)[C@@H](C/C=C\C/C=C\C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 INCHIAUX=XAFFULPVQSAGOV-VRKIJNPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431308 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431308 SCANS=1 57.034599 9700000.0 59.013901 6100000.0 65.039703 630000.0 67.055397 2600000.0 69.034599 14000000.0 71.009804 480000.0 71.013901 51000000.0 71.017899 270000.0 71.050301 25000000.0 73.029602 4100000.0 81.034698 1500000.0 83.014 680000.0 83.050301 12000000.0 85.029602 3200000.0 85.066002 650000.0 91.055397 1700000.0 92.307899 220000.0 93.034599 830000.0 93.071098 380000.0 94.309799 650000.0 95.050301 10000000.0 97.029503 1100000.0 97.065903 5200000.0 99.008904 770000.0 99.045303 640000.0 101.010803 1300000.0 101.024498 430000000.0 101.037903 810000.0 104.953903 620000.0 105.0709 730000.0 106.042503 520000.0 107.0504 1200000.0 107.0867 1600000.0 108.058197 960000.0 109.065903 7800000.0 111.081596 2100000.0 112.985703 130000.0 115.040199 26000000.0 117.071198 240000.0 119.050301 1300000.0 119.0867 550000.0 121.065903 4400000.0 121.102303 5900000.0 123.045197 1400000.0 123.081596 30000000.0 125.060799 380000.0 125.097198 3300000.0 127.040199 7400000.0 129.070801 190000.0 131.086594 5200000.0 133.065994 1400000.0 133.102402 7600000.0 134.073807 1000000.0 135.081894 5700000.0 135.107498 800000.0 135.117996 91000000.0 135.128006 1400000.0 137.097198 5300000.0 139.039993 1300000.0 141.055801 660000.0 141.092102 1700000.0 143.0867 500000.0 145.066101 250000.0 145.102402 2300000.0 146.073898 400000.0 147.081604 5300000.0 147.117996 1600000.0 148.089401 4300000.0 149.060898 320000.0 149.097305 24000000.0 149.133606 12000000.0 151.1129 5500000.0 159.081497 570000.0 159.117996 400000.0 160.089203 390000.0 161.097198 3700000.0 161.133499 840000.0 163.1129 5600000.0 163.1492 3000000.0 165.091995 660000.0 165.128403 630000.0 166.099899 770000.0 167.071396 690000.0 167.107697 1500000.0 169.087097 800000.0 171.117905 890000.0 172.957794 450000.0 173.097107 1800000.0 173.133606 470000.0 174.104797 250000.0 174.9561 520000.0 175.113007 1000000.0 175.149307 720000.0 177.128403 500000.0 178.949005 390000.0 181.123306 470000.0 185.081696 2900000.0 187.097397 360000.0 187.1492 5000000.0 188.120697 1300000.0 189.128494 1900000.0 189.164993 7700000.0 191.144302 8400000.0 192.079102 1400000.0 194.905396 710000.0 194.939896 630000.0 195.102493 330000.0 197.081802 420000.0 199.1492 770000.0 201.128494 370000.0 201.164902 1700000.0 202.136398 350000.0 203.143906 790000.0 203.180695 290000.0 205.159698 2100000.0 210.089706 190000.0 212.916199 630000.0 213.1651 8100000.0 215.144501 420000.0 215.180496 8800000.0 216.151794 670000.0 217.159897 63000000.0 217.181503 1100000.0 224.938507 240000.0 225.164902 1600000.0 228.151794 760000.0 229.159607 950000.0 231.175507 20000000.0 233.190903 300000.0 239.180695 9300000.0 240.932602 2800000.0 241.159897 870000.0 241.196396 10000000.0 242.167603 270000.0 243.175201 52000000.0 243.211594 24000000.0 244.916504 1300000.0 253.196198 17000000.0 255.175598 190000.0 256.183411 300000.0 257.191193 28000000.0 259.206299 1200000.0 262.927307 3200000.0 269.190887 3200000.0 269.226715 950000.0 271.206604 170000000.0 279.180511 590000.0 279.211792 36000000.0 285.186096 310000.0 287.201691 41000000.0 287.233795 600000.0 289.217407 3500000.0 295.206909 1900000.0 297.186707 11000000.0 297.222107 110000000.0 303.196991 460000.0 305.213013 16000000.0 313.1828 240000.0 313.217804 3200000.0 315.197113 34000000.0 315.232391 3500000.0 323.201904 16000000.0 333.165894 910000.0 333.207489 95000000.0 333.248596 570000.0 341.212402 30000000.0 341.2453 180000.0 359.177399 910000.0 359.223206 65000000.0 377.134796 1800000.0 377.233612 490000000.0 378.236908 900000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431309 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-epi-5-F3t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)CCCC(O)=O)[C@@H](C/C=C\C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=HWROLEQXRBQBTL-IQZPFESUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431309 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431309 SCANS=1 50.165001 1100.0 50.7258 1500.0 53.4688 1200.0 54.2995 1100.0 55.268799 1400.0 55.857201 1100.0 55.896801 1300.0 56.3363 1000.0 57.0331 60000.0 57.597099 1300.0 58.299301 1200.0 59.0093 2700.0 59.012299 300000.0 59.210098 2200.0 61.581501 1300.0 61.987099 1700.0 62.105701 1200.0 63.523899 1100.0 63.896301 1200.0 64.387497 1500.0 69.032997 53000.0 69.040802 1400.0 70.2276 1300.0 71.012299 220000.0 71.048599 12000.0 74.251602 2600.0 83.048798 22000.0 85.027901 1600.0 85.064499 12000.0 85.451302 1400.0 87.007301 5700.0 87.043701 1600.0 88.672997 1300.0 91.054001 5100.0 91.507797 1200.0 92.274002 7700.0 92.605499 1300.0 94.036903 1400.0 94.332802 1400.0 95.048798 12000.0 95.084702 1300.0 95.148102 1300.0 96.958702 31000.0 97.027496 1400.0 97.064301 18000.0 97.282501 1400.0 99.043404 5900.0 106.041298 1900.0 108.056396 1700.0 109.064301 34000.0 111.0438 5500.0 111.079903 2700.0 113.023102 12000.0 113.059502 9000.0 114.932198 1500.0 115.038597 1500000.0 115.045097 2900.0 119.711098 1300.0 121.064499 7000.0 125.0009 1400.0 129.054306 120000.0 129.533203 1400.0 133.1017 1400.0 134.072495 6700.0 135.080002 3800.0 137.095795 8500.0 141.054199 34000.0 143.951599 1400.0 144.722595 2800.0 145.100693 11000.0 146.959793 8500.0 146.981598 1700.0 149.095596 7000.0 149.132202 1500.0 151.111496 5700.0 153.054596 7600.0 153.126999 3200.0 155.070206 1600.0 156.333298 1300.0 159.769501 1400.0 161.095901 8500.0 161.131805 5200.0 163.111603 19000.0 163.147797 1900.0 165.127502 3000.0 167.648193 1400.0 173.132294 50000.0 174.954498 15000.0 175.111694 3600.0 175.147903 24000.0 181.085999 8600.0 189.163696 5900.0 191.143005 140000.0 191.455597 1400.0 193.085602 1700.0 199.097 8900.0 199.148102 82000.0 201.164307 16000.0 203.142807 8000.0 207.102997 1800.0 214.986206 8500.0 215.091507 8400.0 215.179901 29000.0 217.159103 200000.0 217.194702 21000.0 225.165695 1500.0 227.180206 47000.0 236.873596 6100.0 238.889603 10000.0 243.174805 20000.0 245.1521 1900.0 245.1651 1500.0 245.190598 330000.0 253.195602 130000.0 256.902588 1400.0 259.171112 1500.0 261.185608 160000.0 262.610596 3200.0 269.188293 1700.0 271.170898 53000.0 271.206512 270000.0 271.236115 1400.0 279.195892 15000.0 287.167908 1600.0 287.200592 11000.0 289.180786 280000.0 289.213501 6500.0 289.66861 1400.0 297.185791 110000.0 307.191315 310000.0 307.22641 5000.0 307.692596 1500.0 313.176788 1700.0 313.332092 5000.0 315.196594 180000.0 333.206909 330000.0 333.247009 4900.0 340.504211 1600.0 345.918915 3200.0 351.074097 1400.0 351.21759 880000.0 363.876709 1400.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431310 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-F3t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)CCCC(O)=O)[C@@H](C/C=C\C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=HWROLEQXRBQBTL-TYTGPVANSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431310 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431310 SCANS=1 52.477001 1300.0 53.945499 1100.0 54.589901 2200.0 57.0331 79000.0 57.781799 1300.0 58.143799 1200.0 58.443001 1200.0 58.739601 1200.0 59.0089 5800.0 59.012299 530000.0 61.978001 1800.0 61.987099 1300.0 62.0327 1200.0 63.973598 1300.0 64.784599 1300.0 64.810097 1300.0 66.048897 2400.0 66.153801 1200.0 69.033096 84000.0 71.012299 350000.0 71.016296 4400.0 71.048798 31000.0 71.537598 2500.0 72.832802 1300.0 73.269699 1500.0 73.7034 1200.0 74.218903 1300.0 77.195702 1300.0 79.053703 1500.0 80.547203 2400.0 80.815102 1500.0 83.048798 45000.0 85.028198 6200.0 85.064499 21000.0 87.007401 13000.0 87.0439 4800.0 87.212997 1300.0 91.053902 22000.0 93.033501 3600.0 93.069504 5400.0 95.048798 26000.0 95.185204 1300.0 96.958702 9300.0 97.0644 30000.0 99.0438 10000.0 101.536201 1400.0 104.477501 2400.0 106.041199 5900.0 107.085403 4100.0 108.056602 4200.0 109.027802 1300.0 109.0644 68000.0 111.043602 9700.0 111.0802 11000.0 111.806503 2700.0 113.023003 33000.0 113.059402 13000.0 115.022003 2200.0 115.038597 2500000.0 115.055298 2500.0 115.759399 1300.0 115.919197 1500.0 116.927299 3900.0 117.886497 1500.0 120.014801 1500.0 121.064598 9300.0 122.279999 1300.0 123.080101 7000.0 124.029999 1500.0 125.095596 1600.0 129.044998 2900.0 129.054306 200000.0 133.064697 1800.0 134.072403 25000.0 135.0802 5800.0 137.095795 27000.0 140.289795 1300.0 141.054504 72000.0 145.100998 14000.0 146.960098 11000.0 149.095901 25000.0 151.111893 10000.0 152.591202 1300.0 153.054596 11000.0 153.126999 7800.0 155.069702 4000.0 157.100601 1700.0 161.095993 21000.0 161.132202 5600.0 162.103897 4700.0 163.111801 43000.0 163.148102 18000.0 165.127197 6000.0 172.461899 1500.0 173.132401 100000.0 174.955093 12000.0 175.111801 4400.0 175.148193 45000.0 176.1194 1900.0 177.127502 14000.0 181.086105 24000.0 182.828705 1500.0 187.111603 1700.0 188.1194 5200.0 189.163696 14000.0 190.667099 3400.0 191.143204 240000.0 192.664597 1500.0 193.086395 7300.0 197.951996 1400.0 199.096893 23000.0 199.148407 190000.0 201.164307 29000.0 203.142807 21000.0 205.160004 1700.0 207.101105 4300.0 214.923996 1600.0 214.986099 7600.0 215.091705 19000.0 215.179794 36000.0 216.150894 1700.0 217.159103 330000.0 217.194595 32000.0 219.102295 1800.0 223.095596 3400.0 225.112701 1800.0 225.164307 7100.0 227.179703 87000.0 229.160004 3300.0 236.873093 3400.0 238.889297 4200.0 239.291397 1500.0 243.174698 33000.0 243.211594 4000.0 245.165207 5200.0 245.190704 550000.0 245.210693 3800.0 245.216705 4500.0 253.195908 230000.0 256.900085 5700.0 258.876404 3100.0 259.170105 9100.0 261.185791 220000.0 263.199493 3300.0 268.834106 1300.0 269.192413 2400.0 270.717712 1400.0 271.17099 80000.0 271.206696 420000.0 271.236511 5700.0 277.181305 3900.0 279.196014 18000.0 279.223297 1800.0 287.201385 30000.0 289.180786 420000.0 289.212402 8700.0 297.185699 160000.0 307.191315 440000.0 307.226807 3300.0 308.729797 1500.0 315.196289 250000.0 319.459412 1300.0 333.207092 510000.0 336.339386 1400.0 351.182007 2600.0 351.21759 1100000.0 358.941498 1400.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431311 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5(RS)-5-F2c-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@H](/C=C/C(O)CCCC(O)=O)[C@H](C/C=C\CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-DCOIXEBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431311 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431311 SCANS=1 50.164299 2800.0 52.249401 3300.0 52.6576 5200.0 57.0331 110000.0 58.153198 1500.0 59.008999 17000.0 59.012199 1600000.0 60.898602 3400.0 64.1856 4700.0 64.917099 5100.0 67.134598 2800.0 68.824699 1600.0 69.032997 240000.0 71.008202 7900.0 71.012199 900000.0 71.016296 2400.0 71.048698 70000.0 71.5532 1800.0 76.859596 4300.0 80.259399 4600.0 81.954498 4000.0 83.048698 72000.0 83.165497 5100.0 85.028099 23000.0 85.064301 53000.0 87.007301 6200.0 87.0439 5600.0 88.308403 24000.0 90.902702 4700.0 91.054001 1900.0 92.273804 7400.0 93.069397 5000.0 95.048698 22000.0 96.571701 1600.0 97.007103 1800.0 97.064201 26000.0 99.043198 2300.0 99.080399 6400.0 99.390198 4000.0 99.607201 6100.0 102.983299 3200.0 103.971497 4600.0 104.553596 5100.0 106.040901 2200.0 106.232697 3700.0 107.048599 6000.0 108.056602 120000.0 109.0644 110000.0 111.080002 4100.0 113.022797 69000.0 113.0597 2500.0 113.095398 7700.0 115.007103 2400.0 115.022003 64000.0 115.038498 13000000.0 115.055397 22000.0 116.926804 2500.0 119.743202 5000.0 121.0644 39000.0 124.639801 6000.0 125.0961 7800.0 127.111198 26000.0 129.054092 360000.0 134.072098 6000.0 137.095306 13000.0 139.111603 4700.0 141.054504 140000.0 141.063507 2000.0 147.080093 4900.0 148.088806 4100.0 148.948303 71000.0 151.111298 5500.0 151.205902 1700.0 153.054398 31000.0 153.126999 160000.0 154.897095 3200.0 155.069901 10000.0 155.107101 7300.0 155.142807 55000.0 157.669495 4100.0 158.9776 3400.0 161.095901 130000.0 162.103897 120000.0 163.111206 17000.0 163.147705 7500.0 167.143097 100000.0 174.955902 2300.0 175.111206 2600.0 175.1483 160000.0 176.119797 2000.0 176.517395 4200.0 177.128296 2200.0 177.163605 82000.0 179.142899 72000.0 179.417999 2900.0 189.166397 3300.0 191.1427 18000.0 191.179199 14000.0 193.158798 660000.0 201.164001 680000.0 203.143295 1800.0 203.179306 95000.0 205.158905 89000.0 206.094299 20000.0 214.727097 3000.0 217.159103 16000.0 217.195206 230000.0 218.166306 12000.0 219.174698 2500000.0 224.104996 3300.0 227.180206 63000.0 229.195297 240000.0 231.174698 33000.0 237.183304 2700.0 245.190399 110000.0 245.226593 12000.0 247.179993 25000.0 247.206299 1700000.0 247.232605 10000.0 255.211502 1400000.0 255.232697 2300.0 257.191315 2500.0 261.185699 99000.0 263.173004 16000.0 263.201294 810000.0 265.216797 87000.0 269.883789 3100.0 271.206696 26000.0 273.187012 370000.0 273.221985 2900000.0 279.196411 20000.0 281.213013 160000.0 289.185089 25000.0 289.217102 290000.0 291.162811 16000.0 291.196411 3100000.0 291.225098 33000.0 293.212494 2300.0 295.137909 2200.0 299.166199 21000.0 299.201294 1600000.0 299.236694 10000.0 301.653412 2000.0 307.226593 9400.0 307.661285 6000.0 309.111115 4500.0 309.206909 6200000.0 317.211792 3300000.0 333.20871 3000.0 335.181 29000.0 335.222595 3700000.0 353.090515 5400.0 353.116699 9100.0 353.143097 63000.0 353.161194 12000.0 353.233002 14000000.0 353.305786 25000.0 353.323486 54000.0 378.395111 4600.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431312 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)CCCC(O)=O)[C@@H](C/C=C\CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-VOMLHDSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431312 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431312 SCANS=1 50.5191 1400.0 52.549 5500.0 53.912498 2600.0 54.186699 6700.0 55.6054 1600.0 56.263699 4700.0 57.0331 320000.0 57.841499 3200.0 59.012199 3500000.0 59.0154 13000.0 59.634102 5100.0 60.708302 5000.0 63.294399 2700.0 63.716999 6700.0 66.573898 3100.0 67.053802 4900.0 67.410599 1700.0 67.819504 3400.0 69.032997 380000.0 71.008202 28000.0 71.012299 2300000.0 71.016502 37000.0 71.048698 130000.0 72.427597 4500.0 72.694504 1600.0 74.615402 5800.0 78.008003 6000.0 78.116203 2900.0 81.033096 6100.0 83.048698 170000.0 83.805099 5500.0 85.028198 11000.0 85.0644 140000.0 87.0438 31000.0 88.308098 12000.0 90.458603 5500.0 91.053902 7100.0 92.274498 24000.0 93.398201 6400.0 95.048897 44000.0 97.064301 29000.0 98.036301 1900.0 99.079803 8400.0 101.059502 5300.0 101.207199 6700.0 103.920303 6300.0 106.040703 2100.0 107.048599 17000.0 107.216003 5200.0 108.056503 150000.0 108.6661 5800.0 109.064301 190000.0 111.043503 34000.0 113.022903 120000.0 113.059303 6300.0 113.096001 11000.0 115.022102 14000.0 115.022697 66000.0 115.038498 18000000.0 115.053001 43000.0 115.054901 25000.0 116.583702 3100.0 116.927002 9100.0 117.394096 1700.0 118.323997 6100.0 120.331902 1700.0 121.0644 45000.0 123.080002 4200.0 125.059601 3100.0 126.654503 5700.0 127.111099 18000.0 129.054199 690000.0 130.491394 3900.0 133.753906 3300.0 134.072098 28000.0 135.439499 7000.0 137.095505 14000.0 139.111099 13000.0 141.054199 240000.0 143.0849 4000.0 147.0793 12000.0 148.9487 45000.0 151.075104 23000.0 151.111404 13000.0 152.082993 16000.0 153.054306 29000.0 153.091095 13000.0 153.127197 280000.0 153.536102 6600.0 155.069702 14000.0 155.106003 7600.0 155.142807 110000.0 156.403702 3400.0 158.977097 7800.0 161.095795 190000.0 162.103897 140000.0 163.111694 31000.0 163.147598 29000.0 165.0914 11000.0 167.1427 68000.0 173.132507 11000.0 175.111496 4600.0 175.147995 300000.0 176.119598 7200.0 177.163803 130000.0 179.142899 170000.0 182.574905 6500.0 183.101196 11000.0 183.782593 7000.0 187.148895 6900.0 190.135406 9600.0 191.143295 17000.0 191.179306 49000.0 193.140701 2700.0 193.158798 1000000.0 194.569107 3700.0 199.111298 1800.0 201.164001 1100000.0 203.142395 2400.0 203.179504 130000.0 205.086502 4100.0 205.158905 220000.0 206.094299 65000.0 206.710205 7900.0 207.1754 16000.0 215.175598 7900.0 217.158401 31000.0 217.195297 320000.0 218.167694 17000.0 219.174606 3000000.0 219.209 49000.0 227.179794 110000.0 229.195496 390000.0 231.1754 42000.0 236.1306 3800.0 238.879593 3200.0 239.213699 3800.0 241.163193 3800.0 243.174896 4500.0 245.190598 330000.0 245.227295 43000.0 247.179703 17000.0 247.206207 2700000.0 247.225906 7200.0 247.232803 15000.0 255.211395 1600000.0 257.190491 21000.0 261.185394 190000.0 263.172394 18000.0 263.201385 2200000.0 263.230194 30000.0 264.447388 6100.0 265.216797 160000.0 269.191986 2600.0 271.206207 65000.0 273.15979 9200.0 273.186493 670000.0 273.222198 3500000.0 273.265686 5600.0 275.201691 44000.0 279.195801 28000.0 281.212402 130000.0 289.183807 30000.0 289.216705 450000.0 291.161804 4600.0 291.196411 4300000.0 291.225098 31000.0 298.8414 6200.0 299.16629 26000.0 299.201294 2100000.0 299.236206 24000.0 308.006287 3900.0 309.169586 7100.0 309.206909 5300000.0 309.243988 8400.0 315.192596 3200.0 317.211792 3300000.0 319.562195 6300.0 333.688293 4000.0 335.180908 16000.0 335.222595 6700000.0 353.142792 45000.0 353.233093 13000000.0 353.323914 24000.0 373.089203 6700.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431313 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=6(A)-F1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@H](CCCCC(O)=O)O)[C@@H](CCCCC)[C@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=ZUCQQDWMKLKHRF-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431313 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431313 SCANS=1 51.483898 1900.0 55.2896 3500.0 57.033001 29000.0 58.351398 1400.0 59.012402 150000.0 59.66 2100.0 60.991501 9900.0 62.8186 5500.0 63.5812 1300.0 64.959801 1500.0 68.477303 4900.0 69.033096 39000.0 69.5345 3600.0 70.797897 16000.0 71.012299 350000.0 72.691597 4900.0 75.132401 5200.0 76.058403 4800.0 77.017197 5400.0 77.301697 3000.0 81.033096 38000.0 81.297203 4400.0 81.601898 1700.0 83.0439 12000.0 83.048599 1100000.0 83.053703 5600.0 85.064301 150000.0 86.639503 5000.0 87.007301 17000.0 90.264503 6900.0 91.776497 1500.0 92.274597 23000.0 95.048798 5000.0 97.064499 43000.0 99.0439 3200.0 99.079903 250000.0 100.413101 5800.0 101.059502 4200.0 102.947304 24000.0 107.048698 4200.0 107.084999 51000.0 109.064499 5200.0 111.043602 420000.0 111.0802 11000.0 112.2696 2500.0 113.059303 2500.0 113.095703 660000.0 116.819298 5100.0 116.926903 22000.0 123.080498 45000.0 124.618896 5900.0 125.059402 70000.0 127.038696 24000.0 129.016693 3600.0 129.033905 17000.0 129.054199 11000000.0 129.074005 39000.0 135.116394 200000.0 137.949997 5700.0 139.074997 11000.0 139.111404 390000.0 143.070007 390000.0 146.924194 4600.0 146.937195 40000.0 146.9599 60000.0 150.102997 1900.0 151.074905 26000.0 151.111404 66000.0 153.115494 15000.0 153.127106 1100000.0 155.070206 110000.0 155.378799 5800.0 159.116898 3200.0 161.121704 4300.0 161.132294 990000.0 161.145905 5900.0 163.111404 19000.0 163.147995 88000.0 165.064606 2800.0 165.127304 100000.0 167.142593 16000.0 169.085999 11000.0 169.122101 40000.0 174.954803 180000.0 175.148102 18000.0 177.126801 3300.0 178.976593 3400.0 179.126907 7700.0 179.143005 2500000.0 179.160004 5700.0 180.361298 5400.0 181.122696 14000.0 181.158401 95000.0 184.598206 2800.0 189.126694 15000.0 189.776993 2700.0 190.850494 6000.0 191.143204 3700.0 191.179596 140000.0 193.158905 170000.0 200.878906 3000.0 201.164505 9000.0 203.179596 56000.0 207.138107 130000.0 209.190399 6700.0 213.008194 9800.0 213.9021 1600.0 213.923599 1500.0 219.175095 50000.0 221.190399 520000.0 225.148499 43000.0 229.159103 76000.0 229.195404 780000.0 234.130096 1700.0 235.169907 79000.0 237.160995 14000.0 237.185394 1600000.0 243.176102 5700.0 245.191101 28000.0 247.143295 3200.0 247.169907 890000.0 247.206207 1400000.0 247.232803 9500.0 253.179398 14000.0 255.173599 48000.0 255.196396 120000.0 259.118408 13000.0 263.168213 22000.0 263.173706 2600.0 263.201294 380000.0 265.121887 7400.0 265.180695 5100000.0 265.210205 24000.0 265.221893 18000.0 273.156189 9200.0 273.185913 1700000.0 277.539703 2900.0 283.12561 8000.0 283.191193 7300000.0 283.255707 20000.0 285.645813 6800.0 289.180389 14000.0 291.162292 8800.0 291.196289 3800000.0 309.206909 5000000.0 327.136108 13000.0 327.156189 8300.0 327.217407 8100000.0 327.297211 15000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431314 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=6(B)-epi-F1t-PhytoP [M-H]- PI=JM. Galano, T. 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Galano, T. 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Galano, T. 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Galano, T. 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Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1C[C@@]([H])([C@H](/C=C/C(O)CCCCCC(O)=O)O)O[C@]1(C/C=C\CCCCC)[H] INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 INCHIAUX=OXIFGZALHQXSGG-NBABMVQXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431318 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431318 SCANS=1 50.737999 5300.0 51.3638 3600.0 51.764999 3500.0 52.259899 4100.0 52.521301 1600.0 52.5784 5800.0 52.655399 5500.0 55.6092 3200.0 55.641499 5400.0 56.368 5300.0 57.0331 270000.0 58.003799 43000.0 59.012299 270000.0 60.9916 19000.0 61.993 5900.0 63.676998 1600.0 64.211998 5900.0 65.7686 1500.0 66.022202 1900.0 67.726196 4100.0 69.033203 16000.0 70.8964 7400.0 71.012398 77000.0 71.049103 12000.0 71.106903 5900.0 72.991798 3900.0 73.028 110000.0 74.313904 6300.0 75.024498 4200.0 76.394501 6500.0 77.517601 7100.0 81.033203 1900.0 83.012604 6700.0 83.048599 160000.0 83.125298 1800.0 85.028 470000.0 86.665298 7200.0 87.007103 1800.0 90.793701 4000.0 90.932198 31000.0 92.275002 22000.0 93.033203 6200.0 95.012199 7400.0 95.048698 270000.0 97.027802 26000.0 97.0644 480000.0 97.840897 1900.0 99.043602 49000.0 99.080101 49000.0 99.3144 150000.0 99.320396 16000.0 101.454102 7700.0 102.931702 8100.0 106.443001 4800.0 107.048698 7600.0 108.124397 4000.0 109.027802 23000.0 109.0644 51000.0 109.637802 7500.0 110.036003 27000.0 111.043602 81000.0 111.080299 44000.0 112.9841 6700.0 113.022697 7500.0 113.059196 18000.0 113.095703 50000.0 113.243103 7800.0 119.363701 6900.0 121.0644 89000.0 123.080299 8400.0 125.059097 9200.0 125.940498 7200.0 127.0746 2100.0 127.111397 38000.0 129.054306 32000.0 133.028198 6600.0 133.064804 17000.0 135.0802 140000.0 135.116592 8100.0 137.059601 4600.0 137.095901 100000.0 139.074905 100000.0 139.111404 150000.0 143.052795 7400.0 143.061493 7100.0 143.070007 2000000.0 143.081406 17000.0 145.146301 6900.0 146.921906 80000.0 147.080307 8700.0 149.083893 15000.0 149.095901 1600000.0 149.132202 230000.0 149.935699 22000.0 151.075195 22000.0 151.111404 160000.0 153.089706 5400.0 153.127106 47000.0 155.106506 100000.0 157.0858 1100000.0 157.096893 5300.0 157.121796 21000.0 161.132294 5300.0 163.074799 11000.0 163.111404 280000.0 165.090897 210000.0 165.127396 150000.0 167.1064 270000.0 167.143005 160000.0 169.085907 220000.0 169.099701 10000.0 169.122101 260000.0 171.101395 19000.0 174.9543 30000.0 175.075104 72000.0 175.111404 230000.0 175.904999 4800.0 177.091202 8200.0 177.127197 140000.0 179.143005 35000.0 181.085999 720000.0 183.085098 9500.0 183.101593 1300000.0 187.111801 57000.0 188.043594 4600.0 191.106598 150000.0 191.143295 11000.0 192.928207 68000.0 193.069305 9800.0 193.085999 1400000.0 193.104004 14000.0 193.122803 15000.0 193.925507 16000.0 195.1017 850000.0 197.153397 100000.0 199.096802 56000.0 201.112305 2800000.0 201.127502 13000.0 201.504898 7900.0 207.102203 170000.0 209.0979 18000.0 209.117599 2100000.0 209.133408 10000.0 209.148102 2500.0 211.096802 2400000.0 211.1129 11000.0 212.565308 4700.0 213.091507 13000.0 213.112305 20000.0 217.159103 49000.0 219.102295 220000.0 219.174805 41000.0 221.117599 68000.0 223.095398 7000.0 225.078705 2100.0 225.112595 120000.0 227.128204 730000.0 229.107803 300000.0 231.102295 170000.0 231.122299 3100.0 235.169693 89000.0 237.1129 450000.0 239.127197 8600.0 243.123505 34000.0 245.113495 17000.0 245.139008 2200000.0 245.190598 32000.0 247.348404 2100.0 248.9021 2300.0 249.112701 87000.0 250.120697 8500.0 255.123795 6200.0 262.102203 5400.0 263.165894 22000.0 263.201202 30000.0 267.122894 25000.0 281.175995 52000.0 287.575195 8700.0 299.238007 320000.0 308.405487 2100.0 317.249298 18000.0 342.171814 8100.0 343.227997 350000.0 351.213593 4100.0 356.747192 5200.0 359.221802 8300.0 361.238312 540000.0 379.200806 3600.0 379.248993 1000000.0 385.29599 7400.0 397.033112 7200.0 397.058685 16000.0 397.09021 23000.0 397.120697 130000.0 397.151489 390000.0 397.173187 330000.0 397.259308 55000000.0 397.345703 310000.0 397.367401 400000.0 397.397888 110000.0 397.428101 6900.0 397.459015 26000.0 397.496613 3300.0 398.091095 8800.0 398.103088 2800.0 398.439301 9700.0 411.256714 5300.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431319 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-epi-8-F3t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)C/C=C\CCCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=KNYRCWXIALLYKC-VFLINEEXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431319 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431319 SCANS=1 50.083801 3900.0 50.316299 3800.0 53.1236 3800.0 54.022499 3600.0 54.655499 1400.0 57.0331 130000.0 57.435101 2400.0 59.012299 260000.0 59.031101 2400.0 59.4174 1600.0 59.694901 2300.0 60.817902 1400.0 61.562801 1300.0 62.9016 4900.0 65.038101 5400.0 68.109901 2400.0 68.686302 1500.0 69.033096 55000.0 71.012299 290000.0 71.048798 19000.0 71.6717 1300.0 72.5541 1800.0 80.103996 1700.0 81.033302 5600.0 83.048698 130000.0 86.161598 1500.0 86.167801 4800.0 86.809402 1400.0 87.007301 2800.0 87.804497 13000.0 91.053802 8600.0 92.273201 6700.0 93.032997 40000.0 93.069504 53000.0 95.048698 69000.0 96.958504 17000.0 97.0644 38000.0 98.540901 1700.0 99.043503 4800.0 105.069801 2400.0 106.040199 4300.0 107.085197 55000.0 108.056702 81000.0 109.0644 630000.0 109.072098 2700.0 110.024498 2400.0 110.029198 28000.0 110.035797 3000000.0 110.043602 18000.0 111.043701 180000.0 111.072197 7700.0 111.080002 1500000.0 111.087997 15000.0 113.059601 9400.0 113.095703 74000.0 115.038597 3300.0 115.0541 4100.0 116.826599 2900.0 116.926804 2500.0 119.049103 5600.0 119.085197 80000.0 121.0644 28000.0 121.100899 84000.0 123.0802 450000.0 125.095497 160000.0 127.055397 49000.0 127.074997 10000000.0 127.094704 11000.0 127.111504 9300.0 127.227699 2200.0 127.5327 4700.0 131.085403 25000.0 133.093399 3300.0 133.1008 590000.0 134.072006 7800.0 135.043594 2000.0 135.0802 34000.0 135.116501 100000.0 135.125397 2000.0 136.051605 370000.0 137.059402 130000.0 137.095703 150000.0 137.938293 4900.0 139.111206 29000.0 143.049194 1700.0 143.2556 5100.0 145.101807 5400.0 146.960098 3500.0 147.116699 4200.0 148.088303 3000.0 149.095993 210000.0 151.111496 510000.0 153.042801 3500.0 153.054504 45000.0 153.090607 5300.0 153.127106 11000.0 155.043503 11000.0 155.070007 6700000.0 155.095901 3600.0 157.101105 6200.0 159.080505 6600.0 159.116592 2400000.0 159.127197 4000.0 161.082703 4000.0 161.095901 870000.0 161.132294 140000.0 161.156204 4600.0 163.075104 20000.0 163.111496 160000.0 163.123199 6000.0 163.148193 11000.0 163.875793 3700.0 165.089706 4200.0 165.127304 84000.0 166.099304 4300.0 167.106506 15000.0 169.086105 110000.0 171.101593 300000.0 173.132599 21000.0 174.103806 8100.0 174.954803 6600.0 175.111298 32000.0 176.120102 2300.0 177.0914 41000.0 177.115295 11000.0 177.127304 1400000.0 177.142899 16000.0 179.090698 20000.0 179.106598 1400000.0 179.123199 2100.0 179.1409 2200.0 180.114304 210000.0 181.085693 40000.0 185.132706 3300.0 187.111893 130000.0 187.772507 7400.0 189.127808 24000.0 189.163803 2800.0 191.142899 280000.0 193.085999 150000.0 195.101501 290000.0 195.138199 36000.0 199.1483 140000.0 201.127396 53000.0 202.135498 24000.0 203.143097 42000.0 205.122498 390000.0 206.130203 110000.0 214.987106 4600.0 215.179306 140000.0 217.159302 210000.0 217.195099 120000.0 220.147003 3800.0 221.154099 22000.0 225.165405 10000.0 227.179703 250000.0 228.302399 1700.0 238.120804 180000.0 238.889206 2600.0 243.175598 27000.0 243.212006 25000.0 244.060104 3700.0 245.151901 2600.0 245.190598 640000.0 246.127396 5800.0 253.156998 3200.0 253.195694 1300000.0 253.222198 12000.0 257.905304 3900.0 259.170197 76000.0 261.163086 1800.0 261.185699 1000000.0 263.200989 30000.0 269.1922 4400.0 271.170502 360000.0 271.206512 780000.0 273.185486 40000.0 277.18219 10000.0 279.196503 120000.0 279.4823 3400.0 287.201996 190000.0 289.180786 1900000.0 289.2117 54000.0 297.185608 1400000.0 305.211304 33000.0 307.191193 2900000.0 315.196411 1800000.0 315.226013 9800.0 333.207001 3300000.0 351.217499 9900000.0 371.698914 5000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431320 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-F3t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CCCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431320 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431320 SCANS=1 50.216301 4000.0 51.9571 5800.0 54.315701 6100.0 56.998199 1300.0 57.0331 230000.0 58.868999 2900.0 59.012299 450000.0 61.0284 4300.0 61.689499 6100.0 66.074799 8400.0 67.074203 8300.0 69.033096 95000.0 69.319603 7700.0 71.012299 480000.0 71.048897 33000.0 71.511803 6600.0 73.523598 4200.0 75.570396 3200.0 76.408401 6800.0 77.069603 8800.0 77.930496 6200.0 79.969902 5600.0 80.588501 8100.0 81.033096 18000.0 81.526497 1400.0 81.847198 2600.0 83.048798 200000.0 85.028603 2600.0 86.924896 8700.0 87.458099 7500.0 87.529602 5000.0 87.804398 4500.0 90.691101 8800.0 91.053802 38000.0 92.273102 12000.0 93.033203 32000.0 93.069397 66000.0 95.048698 95000.0 96.958801 1900.0 97.064499 84000.0 99.0634 2700.0 105.069901 3500.0 106.040901 12000.0 107.049004 5400.0 107.085197 100000.0 108.056602 110000.0 108.359703 1700.0 108.523499 3100.0 109.0569 1500.0 109.0644 1100000.0 109.0718 7300.0 109.895302 6300.0 110.027901 9700.0 110.0299 9700.0 110.035797 5200000.0 110.043602 11000.0 111.043701 350000.0 111.071999 20000.0 111.080002 2800000.0 111.087997 45000.0 113.059303 2200.0 113.095596 110000.0 115.053802 12000.0 116.927399 2100.0 117.107803 6200.0 119.085197 130000.0 121.064201 25000.0 121.1008 180000.0 122.361397 1700.0 122.374001 8600.0 123.071701 13000.0 123.080101 760000.0 123.088303 11000.0 125.095802 250000.0 127.055702 56000.0 127.074997 17000000.0 127.094002 22000.0 127.777901 7700.0 131.085205 65000.0 133.091507 18000.0 133.1008 1100000.0 134.071899 16000.0 135.0802 44000.0 135.116501 200000.0 136.051498 620000.0 137.059402 270000.0 137.095703 240000.0 139.111404 47000.0 140.856293 10000.0 145.100601 12000.0 145.862793 10000.0 146.855194 3100.0 147.080597 3500.0 147.116898 4200.0 148.087708 6500.0 149.095795 410000.0 151.075195 4500.0 151.100204 15000.0 151.111496 960000.0 151.123306 6500.0 153.054306 110000.0 153.0914 13000.0 153.126297 3700.0 155.070007 13000000.0 155.096298 11000.0 157.100601 14000.0 159.097107 11000.0 159.116592 4400000.0 161.095901 1500000.0 161.106705 3900.0 161.132095 260000.0 163.0746 15000.0 163.111496 300000.0 163.147705 41000.0 165.091202 4700.0 165.127396 120000.0 167.106003 17000.0 169.085693 220000.0 171.101501 490000.0 171.115005 16000.0 173.132507 46000.0 175.111694 49000.0 177.091599 67000.0 177.127304 2400000.0 177.143295 15000.0 179.090607 31000.0 179.106598 2400000.0 179.142105 24000.0 180.114502 430000.0 181.085907 89000.0 181.121994 6600.0 183.1017 15000.0 183.117203 14000.0 185.132401 19000.0 187.111694 210000.0 189.127304 75000.0 189.1642 15000.0 191.143005 460000.0 193.085999 260000.0 195.101593 540000.0 195.138199 31000.0 199.148193 250000.0 199.397598 5600.0 200.118103 3700.0 201.127396 87000.0 202.134995 18000.0 203.143402 26000.0 205.122406 560000.0 206.130295 220000.0 206.621506 9700.0 215.092194 2900.0 215.143707 3800.0 215.179901 220000.0 217.159195 400000.0 217.195297 210000.0 219.139603 4000.0 220.145798 16000.0 221.117096 3500.0 221.1548 5900.0 225.1642 40000.0 227.179901 430000.0 229.159805 9900.0 233.191101 4400.0 236.871994 2300.0 238.120605 290000.0 243.1754 63000.0 243.210602 44000.0 245.190598 1100000.0 253.175003 12000.0 253.195694 2600000.0 259.170502 96000.0 261.159698 24000.0 261.185699 1700000.0 262.125488 3100.0 263.202301 55000.0 264.13269 11000.0 269.189514 23000.0 271.170685 640000.0 271.206604 1400000.0 271.236786 12000.0 273.185791 51000.0 277.180298 31000.0 279.196808 200000.0 283.32489 3400.0 287.201111 360000.0 289.180786 3300000.0 289.211212 91000.0 297.185608 2800000.0 297.219391 21000.0 305.212311 51000.0 307.191193 5200000.0 315.159485 19000.0 315.196289 3000000.0 333.148499 15000.0 333.206909 5500000.0 342.165497 9100.0 351.129211 42000.0 351.146301 12000.0 351.217499 18000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431321 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-HDHA [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431321 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431321 SCANS=1 57.034599 2100000.0 65.039703 89000.0 67.018799 12000.0 67.055397 670000.0 69.034599 2400000.0 71.050301 1100000.0 81.034798 37000.0 81.071098 580000.0 83.0504 400000.0 85.066002 1300000.0 85.808601 90000.0 91.055397 210000.0 92.3078 20000.0 93.034698 41000.0 93.070999 470000.0 95.0504 200000.0 95.0867 310000.0 97.066002 200000.0 105.070702 15000.0 106.042503 49000.0 107.050301 110000.0 107.0867 2400000.0 108.058197 25000.0 109.065903 47000000.0 109.081299 60000.0 109.102303 780000.0 111.081596 660000.0 119.086601 59000.0 121.065804 43000.0 121.102303 970000.0 123.081596 670000.0 125.097198 750000.0 133.102295 630000.0 135.107407 200000.0 135.118103 14000000.0 135.128693 130000.0 137.097198 160000.0 147.118103 270000.0 149.097198 120000.0 149.133606 1700000.0 151.113098 390000.0 153.055695 460000.0 161.133606 590000.0 163.149399 230000.0 165.128601 160000.0 168.563705 50000.0 173.133102 56000.0 174.9561 65000.0 185.133606 150000.0 187.149307 3100000.0 187.1642 17000.0 189.1306 82000.0 189.164993 51000000.0 189.200104 96000.0 190.167603 110000.0 203.144302 460000.0 217.160004 1200000.0 243.175293 2700000.0 243.212204 98000.0 244.183105 95000.0 274.884796 85000.0 276.918213 13000.0 281.227509 4900000.0 297.243988 100000.0 299.203796 51000.0 299.23819 5000000.0 325.217987 230000.0 343.142792 340000.0 343.227997 66000000.0 344.231598 300000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431322 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9-E1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC[C@@H]1[C@@H](C(C[C@H]1O)=O)/C=C/[C@@H](O)CCCCCCCC(O)=O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1 INCHIAUX=HPKXZPJOBRJOHF-DSFAMBPESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431322 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431322 SCANS=1 50.404202 4800.0 50.7159 1900.0 53.462399 2100.0 53.8106 5400.0 54.361301 1500.0 54.662701 5800.0 56.356701 3100.0 57.033001 27000.0 57.742699 1400.0 57.892101 4700.0 58.004601 1500.0 58.434101 2400.0 58.929298 1300.0 59.012299 180000.0 59.334801 2500.0 62.4067 2400.0 62.628502 1300.0 63.300098 4500.0 63.7314 1400.0 64.721603 1300.0 66.635101 1400.0 69.033096 1900.0 70.203201 6100.0 71.048798 4600.0 72.294701 130000.0 72.298401 6600.0 78.889503 1400.0 79.092102 3100.0 79.391296 5900.0 80.025398 15000.0 83.048698 31000.0 83.8545 1500.0 83.893898 5700.0 84.307602 2900.0 85.064301 420000.0 85.973999 1500.0 87.0075 4800.0 88.238503 5500.0 91.188004 1400.0 92.273598 40000.0 92.927696 1600.0 94.616402 7100.0 95.048698 31000.0 96.958298 1500.0 97.064499 26000.0 98.272202 1500.0 98.327599 5200.0 98.818604 2500.0 100.0093 6100.0 101.063202 4900.0 102.968697 3000.0 104.461304 1500.0 104.927498 2400.0 104.943298 3000.0 104.951797 6400.0 105.428299 3000.0 106.040802 450000.0 107.048302 7000.0 108.056503 32000.0 108.306702 1700.0 108.922096 80000.0 109.058601 4500.0 109.064301 1400000.0 109.071899 8200.0 111.080002 30000.0 111.291397 6400.0 112.470596 3000.0 113.334602 1500.0 115.330704 3400.0 116.178703 1500.0 116.926903 37000.0 119.085503 1900.0 119.595398 3300.0 121.064301 200000.0 121.100601 250000.0 123.043701 93000.0 123.080002 6800000.0 123.089203 7600.0 123.0989 2300.0 124.043701 6600.0 124.051399 190000.0 124.237198 1800.0 125.095497 58000.0 126.893898 1600.0 127.075104 81000.0 131.048798 110000.0 131.063904 1500.0 134.072006 29000.0 135.058701 10000.0 135.080002 12000000.0 135.100998 4800.0 135.114594 4200.0 135.756699 1600.0 137.059601 3300.0 137.095703 17000.0 138.963501 2000.0 139.075195 14000.0 141.0905 24000.0 141.126801 120000.0 143.1064 19000.0 145.063995 19000.0 146.072205 89000.0 146.959595 110000.0 147.080399 4400.0 149.095795 980000.0 151.111603 88000.0 153.071899 8600.0 153.0811 6500.0 153.090698 1800000.0 153.103104 2300.0 157.085693 1900.0 157.122101 61000.0 160.089294 2300.0 161.095795 2300.0 162.803207 2200.0 163.074402 12000.0 163.111298 17000.0 164.082596 45000.0 165.090698 770000.0 166.958496 5200.0 167.1064 150000.0 171.070801 13000.0 171.101303 8000000.0 171.289597 1800.0 173.097107 6700.0 174.954895 170000.0 175.111603 22000.0 175.958603 12000.0 176.959793 5600.0 177.127197 120000.0 179.106506 170000.0 181.121902 210000.0 182.910599 1700.0 182.953705 18000.0 185.117096 7600000.0 188.119904 4300.0 188.855499 1800.0 188.924606 3900.0 191.1427 48000.0 195.1371 1700.0 197.098999 13000.0 197.117203 1600000.0 197.134293 14000.0 199.133301 2500.0 200.2379 6800.0 203.249802 1900.0 206.118896 5600.0 209.117294 280000.0 210.819794 2200.0 210.948898 430000.0 211.822906 1700.0 216.150406 50000.0 217.158707 38000.0 217.214996 7300.0 218.153 5900.0 219.138702 7700.0 219.174194 11000.0 221.117493 670000.0 223.202499 3300.0 227.180801 1900.0 228.959106 90000.0 229.158096 6300.0 235.132294 1700.0 237.185501 63000.0 237.464996 3200.0 241.5914 2000.0 243.177795 11000.0 245.164505 25000.0 245.190506 4000000.0 245.216797 27000.0 245.228302 4300.0 247.169907 230000.0 253.161194 6500.0 255.451096 5200.0 257.033997 3800.0 257.10141 1800.0 260.141113 3600.0 261.185608 670000.0 263.167297 9900.0 263.201599 13000.0 265.180298 260000.0 271.169891 720000.0 272.709686 1800.0 273.149292 240000.0 279.014404 4000.0 279.196289 300000.0 281.115509 3000.0 284.763702 5800.0 287.165009 310000.0 288.654297 4500.0 289.055298 8000.0 289.093903 16000.0 289.11319 310000.0 289.128387 170000.0 289.180511 46000000.0 289.234314 81000.0 289.247589 300000.0 289.266113 37000.0 290.185913 9200.0 296.771515 7200.0 306.834015 6200.0 307.19101 5100000.0 308.112396 3300.0 308.763611 7400.0 319.794586 1700.0 319.830688 1800.0 325.201813 81000.0 332.003387 6500.0 340.103485 3400.0 340.876007 3700.0 341.692505 3100.0 349.9216 1700.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431323 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9-epi-9-E1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CC[C@@H]1[C@@H](C(C[C@H]1O)=O)/C=C/[C@H](O)CCCCCCCC(O)=O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1 INCHIAUX=HPKXZPJOBRJOHF-QIGSULPKSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431323 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431323 SCANS=1 51.495701 1600.0 51.823299 2100.0 52.2994 2700.0 52.817001 1400.0 52.848099 1300.0 54.049801 3000.0 54.904202 1700.0 56.152199 1700.0 57.0331 34000.0 58.366199 4500.0 59.012299 170000.0 60.304901 3600.0 62.223801 1400.0 64.884003 1400.0 65.755402 3400.0 68.996902 4700.0 69.033096 1400.0 70.4851 1500.0 71.012398 6800.0 72.2948 100000.0 74.540604 1300.0 77.152496 1300.0 78.900703 4000.0 79.242996 1300.0 79.955399 1600.0 80.025299 5100.0 80.729897 1300.0 82.295197 3600.0 83.048698 30000.0 84.067596 1800.0 84.846802 3900.0 85.064301 340000.0 86.072197 3400.0 87.007401 5400.0 87.029198 3800.0 88.310997 4300.0 88.344597 5800.0 88.693199 3900.0 92.2752 10000.0 92.927498 7400.0 95.048599 16000.0 96.958603 12000.0 97.064301 23000.0 97.422096 4800.0 103.794601 4300.0 104.927299 12000.0 106.040901 350000.0 106.249901 2300.0 108.056297 46000.0 108.922401 82000.0 109.057999 6300.0 109.0588 2200.0 109.064301 1100000.0 109.071999 6400.0 109.895699 2100.0 110.119499 4300.0 111.079903 26000.0 112.9841 2300.0 113.059402 6500.0 114.670898 1700.0 115.919502 2000.0 115.990997 4700.0 116.926903 38000.0 119.085098 4000.0 120.172203 1800.0 121.064301 170000.0 121.1008 190000.0 123.0438 78000.0 123.061302 2300.0 123.080002 5600000.0 124.051399 120000.0 125.095398 28000.0 127.074898 51000.0 127.111298 1800.0 129.089203 4800.0 131.048706 86000.0 134.072403 20000.0 135.058899 7300.0 135.080002 8800000.0 135.115402 22000.0 135.139603 4100.0 136.454803 4200.0 137.060303 5300.0 137.095993 9300.0 139.074799 18000.0 141.091003 7000.0 141.126999 92000.0 143.106201 14000.0 143.524399 2200.0 144.541504 5500.0 145.064499 6000.0 145.678894 1800.0 146.072296 81000.0 146.780807 1600.0 146.959503 140000.0 147.080704 4400.0 149.095795 860000.0 151.111603 66000.0 151.429901 4600.0 153.080505 4400.0 153.090607 1300000.0 153.103394 11000.0 155.049698 5400.0 155.440399 5300.0 157.122299 57000.0 159.2155 4500.0 160.088196 5700.0 161.0961 7900.0 162.966095 4000.0 163.074707 2600.0 163.112 25000.0 164.082703 44000.0 165.090698 600000.0 165.127808 1900.0 166.958405 5700.0 167.1064 150000.0 168.211594 4200.0 168.676407 4100.0 171.101303 6100000.0 173.096497 8700.0 174.954803 200000.0 175.111893 27000.0 175.958405 20000.0 176.682205 2400.0 176.960098 2300.0 177.127197 87000.0 179.1064 150000.0 181.121994 190000.0 182.953598 19000.0 185.117096 6200000.0 188.118896 3600.0 188.854904 2600.0 188.923904 2000.0 189.436096 2300.0 189.881302 1700.0 191.142593 67000.0 193.121994 11000.0 197.099106 12000.0 197.117294 1300000.0 207.004898 5100.0 209.117203 230000.0 210.148193 2700.0 210.9487 480000.0 210.967896 3100.0 212.074402 1500.0 216.150696 50000.0 217.1586 41000.0 219.137802 4900.0 219.173996 11000.0 219.3069 2500.0 221.117599 530000.0 223.744293 4100.0 225.840805 2500.0 227.180298 11000.0 228.959106 110000.0 237.185104 28000.0 241.795898 1800.0 243.175095 11000.0 245.153107 6000.0 245.164597 20000.0 245.190506 3300000.0 245.209396 6400.0 245.216904 32000.0 247.170303 170000.0 257.0354 1800.0 257.101105 1600.0 261.185486 460000.0 263.166687 12000.0 263.202301 14000.0 265.180206 150000.0 269.004211 2900.0 271.1698 570000.0 273.149506 190000.0 273.175415 1800.0 278.150787 1900.0 279.010498 2500.0 279.16861 2300.0 279.196686 200000.0 280.727905 2200.0 287.164795 250000.0 288.884094 4900.0 289.056091 8400.0 289.113403 210000.0 289.128296 170000.0 289.180511 34000000.0 289.2341 110000.0 289.247894 230000.0 289.265808 31000.0 289.285309 7100.0 290.134003 5000.0 290.186096 6900.0 297.207092 7200.0 307.19101 3500000.0 309.014008 4500.0 311.303986 1700.0 325.201691 14000.0 330.186188 2400.0 338.676605 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431324 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9-epi-9-F1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)CCCCCCCC(O)=O)[C@@H](CC)[C@H](O)C1 INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=GKBLNJXQDMHILB-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431324 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431324 SCANS=1 51.676399 6600.0 51.797001 1300.0 52.150902 6400.0 56.034698 6300.0 57.0331 24000.0 59.012402 26000.0 59.235699 4700.0 59.466801 5400.0 59.633999 2700.0 60.175999 1500.0 60.242599 5800.0 60.766701 1300.0 60.995701 6100.0 61.987099 1400.0 64.643898 1300.0 67.3946 1400.0 69.668198 1400.0 70.797699 15000.0 71.012299 230000.0 71.048798 100000.0 74.661003 6200.0 75.007401 1300.0 76.0951 2800.0 77.989098 6600.0 81.804298 49000.0 84.737999 2700.0 87.007401 2800.0 89.922699 3100.0 92.274696 16000.0 93.069504 110000.0 93.925797 7600.0 96.959503 1600.0 97.064598 91000.0 99.0439 2100.0 99.243202 1400.0 102.947304 30000.0 104.494598 7900.0 109.064697 4100.0 110.919601 2000.0 111.072098 3900.0 111.080101 1200000.0 111.088097 4200.0 111.9049 6100.0 114.6772 1700.0 116.927101 24000.0 119.076401 29000.0 119.085197 2500000.0 119.0942 10000.0 121.1008 150000.0 125.095901 190000.0 127.111504 3200.0 131.0681 6100.0 132.263901 5700.0 134.853394 3300.0 137.0802 2200.0 137.085007 23000.0 137.095795 2400000.0 137.106796 30000.0 137.372498 6800.0 139.111603 7200.0 143.106003 3400.0 146.937393 61000.0 146.960098 52000.0 151.855804 7000.0 153.090897 4700.0 162.367096 6600.0 163.076004 7900.0 167.106598 23000.0 171.071106 50000.0 171.077301 13000.0 171.101501 12000000.0 171.140701 11000.0 174.954803 200000.0 175.148102 4000.0 178.9767 7000.0 181.122101 170000.0 185.117294 180000.0 190.850998 1900.0 190.927704 2000.0 193.122192 68000.0 193.159103 8400.0 197.119507 4100.0 208.822601 6900.0 213.008194 11000.0 221.190399 110000.0 229.195297 200000.0 235.169601 220000.0 237.161407 5800.0 237.185593 1500000.0 247.143997 3100.0 247.170105 930000.0 247.206406 180000.0 255.173798 4800.0 255.196304 190000.0 259.118988 3900.0 263.162811 2900.0 263.170105 3500.0 263.201904 480000.0 265.180786 6000000.0 265.203491 51000.0 265.21051 110000.0 265.222412 41000.0 273.125 12000.0 273.186005 9200000.0 281.211792 16000.0 283.126007 65000.0 283.141693 9200.0 283.191315 15000000.0 283.25589 81000.0 283.274292 9000.0 289.180786 5300.0 291.162994 12000.0 291.196503 4600000.0 291.229492 15000.0 309.170105 11000.0 309.207092 4900000.0 309.244385 18000.0 321.21109 1700.0 327.112488 17000.0 327.13681 86000.0 327.153687 57000.0 327.217499 22000000.0 327.297791 140000.0 328.221985 3300.0 340.574005 1800.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431325 PEPMASS=307.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9-L1t-PhytoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O=C1CCC(/C=C/[C@@H](O)CCCCCCCC(O)=O)=C1CC INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=KXMANOZDITZERP-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431325 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431325 SCANS=1 51.628502 6900.0 55.299702 6000.0 56.7784 7000.0 57.0331 390000.0 57.3563 5600.0 58.004601 7100.0 58.9258 6300.0 59.012299 45000.0 59.7621 9700.0 61.600899 8000.0 65.347603 7900.0 65.695198 8100.0 66.020302 4900.0 66.518204 5400.0 67.063499 4600.0 67.600899 5100.0 69.033096 54000.0 70.728897 8800.0 71.048698 18000.0 71.058403 5100.0 76.797699 6800.0 78.957397 3300.0 79.597801 6600.0 80.025398 260000.0 81.032898 1900.0 83.048698 13000.0 85.064301 990000.0 85.068901 14000.0 87.044601 7400.0 87.103401 10000.0 89.689003 6100.0 91.022102 8900.0 91.053902 4900.0 92.2724 7300.0 94.637001 9000.0 95.048599 35000.0 96.958702 3800.0 97.028099 1800.0 97.064499 20000.0 97.119904 8000.0 98.845802 6800.0 99.0438 9700.0 101.347801 8600.0 102.955299 420000.0 103.038696 11000.0 106.041 70000.0 108.056396 4200.0 109.049202 14000.0 109.0644 9800000.0 109.079803 6000.0 109.2043 6600.0 109.706398 11000.0 112.9841 24000.0 113.060204 1700.0 113.095901 3900.0 113.921997 7500.0 119.799202 3800.0 121.0644 1200000.0 121.1007 9200.0 123.080101 1200000.0 125.059303 23000.0 125.095703 610000.0 127.075302 7700.0 130.373306 5400.0 130.981903 17000.0 135.069702 7500.0 135.080093 1600000.0 135.088104 1700.0 137.095993 110000.0 139.111496 12000.0 140.346695 6800.0 141.091507 12000.0 141.127106 1600000.0 141.138199 28000.0 146.072601 4100.0 146.959595 12000.0 147.247604 6600.0 149.095901 150000.0 149.889999 5700.0 151.111404 1700.0 153.091003 69000.0 153.127197 24000.0 158.977905 2900.0 163.075104 230000.0 163.112503 2200.0 164.069901 15000.0 164.082993 1400000.0 164.097 7300.0 165.091003 47000.0 167.106201 27000.0 167.483902 7800.0 170.882507 4000.0 171.062393 1800.0 171.101593 990000.0 173.425797 7700.0 174.954895 3700.0 176.960205 17000.0 177.127197 400000.0 178.098907 2200.0 179.106003 3200.0 180.9104 3400.0 181.122101 3000.0 184.847794 4900.0 185.044403 18000.0 185.051895 12000.0 185.063293 28000.0 185.072998 49000.0 185.082596 470000.0 185.090302 260000.0 185.117203 63000000.0 185.144501 260000.0 185.151505 430000.0 185.161407 84000.0 185.170593 26000.0 185.180496 26000.0 185.378998 4300.0 185.385498 3300.0 186.120605 11000.0 191.142502 13000.0 197.117401 11000000.0 197.131393 30000.0 197.154099 9100.0 203.1064 43000.0 209.097702 17000.0 209.117401 1600000.0 214.906799 5900.0 214.925598 550000.0 214.947296 1900.0 215.497894 8600.0 216.941803 50000.0 221.117706 3100000.0 232.936798 12000.0 234.161606 220000.0 235.132904 5500.0 238.8703 12000.0 242.921906 22000.0 245.190796 690000.0 247.171707 4400.0 260.932098 200000.0 261.184204 3100.0 263.200897 17000.0 271.1698 120000.0 273.150085 6800.0 276.495911 8400.0 278.152893 320000.0 278.941498 3800.0 285.302795 2000.0 287.166504 4600.0 289.146698 18000.0 289.155701 10000.0 289.180786 6100000.0 289.228699 8600.0 301.232086 9600.0 307.191315 14000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431326 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-15-epi-15-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](C/C=C\CCCC(O)=O)[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=PXGPLTODNUVGFL-XNTKLVSTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431326 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431326 SCANS=1 52.744801 3500.0 56.852699 5100.0 57.033199 74000.0 58.141102 3300.0 58.499001 4600.0 59.012299 540000.0 59.014999 6400.0 59.1828 5000.0 59.608002 5100.0 61.3992 4800.0 61.987099 2000.0 62.267101 4000.0 66.663498 4600.0 67.054001 8500.0 68.059097 3400.0 68.274696 5500.0 68.306503 4800.0 69.032997 240000.0 71.012299 740000.0 71.048897 63000.0 73.027702 1900.0 73.156502 4800.0 74.957497 6300.0 75.565697 3000.0 75.720901 1700.0 76.333504 1600.0 77.301804 1900.0 78.685204 2000.0 79.220299 5800.0 81.032997 2000.0 81.9991 3700.0 82.546303 1900.0 83.048698 340000.0 83.188698 5200.0 84.259598 4600.0 85.028 45000.0 85.064598 85000.0 87.0075 9900.0 88.307999 70000.0 88.312798 4500.0 88.349998 3300.0 89.949203 1500.0 90.8657 2100.0 91.054001 2800.0 92.272598 11000.0 95.049004 100000.0 96.115097 1800.0 96.856102 6400.0 97.064499 140000.0 97.596802 5700.0 97.772202 3900.0 99.080002 190000.0 105.069901 9300.0 107.0494 2300.0 109.064598 110000.0 111.007202 2700.0 111.080101 790000.0 113.059402 10000.0 113.095703 400000.0 113.103302 2100.0 115.075203 2600.0 116.927498 5700.0 119.085197 180000.0 119.698303 5100.0 121.064598 9900.0 121.100601 7200.0 123.0802 94000.0 125.059402 75000.0 125.095703 20000.0 125.754402 3900.0 127.075104 20000.0 127.111702 23000.0 128.837402 1700.0 131.085495 4200.0 133.064804 5900.0 135.080505 11000.0 135.116699 82000.0 137.095795 220000.0 139.111298 53000.0 145.1008 20000.0 147.116699 100000.0 148.948395 67000.0 149.096207 10000.0 149.132294 7300.0 150.067902 20000.0 151.111801 2300.0 154.896301 3700.0 158.977203 12000.0 159.117493 2700.0 161.095703 2400.0 161.650497 2600.0 163.111893 42000.0 163.148102 6100.0 165.016907 3700.0 165.127197 1000000.0 165.141006 9500.0 167.143097 70000.0 169.085999 7900.0 171.086197 3200.0 171.089203 2500.0 171.101501 1400000.0 171.116394 13000.0 173.097305 24000.0 173.119095 6400.0 173.132401 780000.0 173.147598 2000.0 175.110504 3600.0 175.148102 21000.0 177.128098 16000.0 179.106796 50000.0 179.142899 18000.0 180.114594 2700.0 181.122406 530000.0 183.101593 19000.0 183.138107 61000.0 185.139099 1800.0 185.1539 120000.0 189.127502 9500.0 191.106995 330000.0 191.143097 670000.0 191.179703 35000.0 193.122498 2400000.0 193.136398 5500.0 193.141693 5800.0 193.158798 1300000.0 193.8853 5900.0 195.102203 21000.0 195.851898 1700.0 197.117493 6800.0 199.112305 47000.0 201.164001 220000.0 203.107605 14000.0 205.122498 5400.0 205.158798 37000.0 207.138306 140000.0 209.117599 1900000.0 211.134705 11000.0 211.169601 450000.0 215.179703 4300.0 217.103195 3600.0 217.122696 1100000.0 217.144104 3600.0 217.155701 5600.0 217.195206 140000.0 219.139404 240000.0 219.174606 510000.0 221.117706 560000.0 221.151505 3700.0 227.179703 18000.0 228.625702 5900.0 229.195694 260000.0 235.109802 8600.0 235.133408 1600000.0 235.151306 4800.0 235.206207 120000.0 235.251694 3400.0 237.185593 130000.0 238.880295 8000.0 245.190796 61000.0 245.2276 12000.0 247.180099 30000.0 247.206406 2600000.0 247.232803 30000.0 249.570404 5800.0 253.144196 230000.0 255.211594 1200000.0 261.185913 85000.0 263.201385 900000.0 263.223114 3100.0 263.230194 4100.0 265.217285 250000.0 271.205292 25000.0 273.186798 350000.0 273.222412 1600000.0 273.252808 14000.0 279.196899 8800.0 281.185608 7500.0 281.213104 400000.0 287.697998 4500.0 289.184906 6500.0 289.217407 210000.0 290.813812 6700.0 291.162598 21000.0 291.196503 4300000.0 291.228485 170000.0 296.422394 2900.0 297.466705 7300.0 299.166504 17000.0 299.201294 1600000.0 299.236206 3200.0 307.227692 26000.0 309.207001 6400000.0 311.09079 5900.0 317.175507 5000.0 317.212006 1700000.0 320.915192 3800.0 328.081299 4700.0 328.687897 4900.0 335.192291 4800.0 335.222687 1500000.0 335.264008 12000.0 341.5672 3600.0 353.040405 3500.0 353.092499 9500.0 353.116608 7400.0 353.143188 170000.0 353.160187 110000.0 353.233093 28000000.0 353.305206 140000.0 353.323395 170000.0 353.350006 24000.0 354.239014 4700.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431327 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-16(RS)-13-epi-ST-D14-9-PhytoF [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@]([H])([C@@H](O)/C=C/C(O)CC)O[C@@]1(CCCCCCCC(O)=O)[H] INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=XSSRKBRTVPNAMX-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431327 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431327 SCANS=1 50.277901 14000.0 51.974098 1900.0 52.203098 3400.0 52.261902 2400.0 52.8214 1700.0 53.807499 1900.0 53.917599 5800.0 54.324501 4300.0 54.535099 5100.0 57.0331 57000.0 58.004501 42000.0 59.012299 42000.0 61.304699 4100.0 68.3423 4400.0 69.3619 6300.0 70.473297 6200.0 71.012299 30000.0 71.048698 77000.0 72.137802 3800.0 73.024101 5400.0 73.028 76000.0 74.380096 2100.0 81.033203 6300.0 83.048698 120000.0 84.020103 9600.0 85.028099 33000.0 85.0644 33000.0 85.7864 3900.0 85.802696 140000.0 86.261299 5700.0 86.446602 4400.0 87.007202 13000.0 89.419197 6400.0 89.570702 4100.0 90.596802 4300.0 90.980003 2400.0 92.273903 15000.0 95.048698 100000.0 97.028198 15000.0 97.0644 99000.0 98.023003 5200.0 99.043602 190000.0 99.566101 8000.0 100.930496 3200.0 108.798203 7000.0 109.0644 83000.0 111.0438 40000.0 111.080299 22000.0 112.051201 3300.0 113.059402 52000.0 114.670799 6800.0 115.075302 5000.0 115.919296 2800.0 121.064301 48000.0 123.080002 790000.0 123.268402 4400.0 123.567902 4400.0 125.059303 41000.0 125.095703 300000.0 127.074997 49000.0 127.111198 320000.0 129.090393 14000.0 135.080093 170000.0 135.741806 4900.0 137.095703 71000.0 138.774094 6300.0 139.074997 58000.0 139.111206 96000.0 141.090607 130000.0 143.106094 35000.0 151.075302 13000.0 151.112 3000.0 153.078598 6300.0 153.090897 100000.0 155.1064 290000.0 155.748901 2600.0 157.121902 320000.0 157.188004 4300.0 162.981201 42000.0 165.090698 240000.0 166.5578 4400.0 167.106598 3100.0 167.143494 4400.0 169.082703 7300.0 171.087097 3500.0 171.101303 540000.0 171.115295 6300.0 171.298004 6700.0 181.121704 35000.0 183.101593 280000.0 183.137802 10000.0 185.117096 530000.0 186.991394 5000.0 190.907898 9200.0 191.143707 7300.0 193.121506 8000.0 195.100693 4900.0 195.138504 4000.0 197.117599 34000.0 199.096695 250000.0 199.133301 4400.0 200.103806 19000.0 201.112198 9200000.0 201.150696 11000.0 206.896393 27000.0 206.971603 93000.0 209.117096 120000.0 211.133102 290000.0 213.112503 310000.0 213.148605 51000.0 215.128296 8600.0 216.965897 26000.0 221.153793 4000.0 227.128403 49000.0 229.143402 53000.0 233.152603 9100.0 234.729004 2500.0 235.133804 57000.0 241.144608 25000.0 245.190598 79000.0 249.148697 190000.0 250.836197 6200.0 251.127197 14000.0 251.165497 14000.0 257.138885 59000.0 263.201996 4300.0 265.141602 2800.0 267.159485 120000.0 281.17511 8200.0 285.170593 31000.0 287.1651 22000.0 289.180511 390000.0 295.588593 2900.0 305.172089 5200.0 307.190704 180000.0 323.188202 14000.0 325.167206 4800.0 325.201691 1600000.0 325.239105 9100.0 341.195709 77000.0 342.532806 4600.0 343.075592 12000.0 343.100403 23000.0 343.125 290000.0 343.144104 250000.0 343.212006 46000000.0 343.281403 220000.0 343.298889 340000.0 343.324097 86000.0 343.34671 9500.0 343.374908 9100.0 343.873596 3600.0 344.212311 3100.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431328 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-16(RS)-9-epi-ST-D14-10-PhytoF [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@]([H])([C@@H](O)CCCCCCCC(O)=O)O[C@@]1(/C=C/C(O)CC)[H] INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=ABMOBHDJIUJCNP-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431328 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431328 SCANS=1 51.153801 1100.0 53.089401 1200.0 56.570499 2600.0 57.0331 17000.0 59.012402 16000.0 61.0382 1300.0 65.000603 1200.0 65.957298 1200.0 67.480797 2200.0 69.453903 1300.0 71.012299 5100.0 71.045403 1400.0 71.048798 16000.0 71.660004 1300.0 73.027802 3100.0 73.781303 2500.0 74.192299 1300.0 78.111 1200.0 78.957397 1300.0 80.612297 2500.0 83.048599 39000.0 85.028099 20000.0 85.064499 6300.0 85.590897 1400.0 85.803101 6400.0 87.007301 28000.0 87.0439 1500.0 90.932297 1800.0 91.929901 1800.0 92.275101 1600.0 92.933296 1400.0 93.613403 2900.0 95.048798 16000.0 96.958397 8800.0 97.064301 95000.0 99.043602 17000.0 101.022903 1800.0 106.200996 1700.0 111.043999 1800.0 113.059303 24000.0 115.074898 100000.0 115.919296 5300.0 116.927002 14000.0 117.492104 1600.0 117.626404 1600.0 118.991402 1800.0 119.379898 1300.0 121.064499 4900.0 123.080002 160000.0 125.059303 32000.0 125.095703 6900.0 127.0392 1400.0 135.080093 14000.0 139.0755 4000.0 141.054398 1400.0 142.298904 2400.0 143.070007 3900.0 145.085693 4500.0 146.960098 22000.0 149.935593 3200.0 151.086502 2700.0 153.090805 14000.0 162.9814 58000.0 163.111496 18000.0 164.747101 1500.0 165.127396 29000.0 170.257004 2000.0 170.959702 6200.0 171.101395 78000.0 171.115005 2700.0 174.955307 16000.0 181.122498 3700.0 183.138 3500.0 183.602097 2800.0 185.116898 54000.0 186.991394 20000.0 191.106293 8700.0 197.079697 1700.0 197.117401 43000.0 199.132706 83000.0 201.112106 220000.0 201.1306 2800.0 206.896606 53000.0 206.971893 130000.0 206.9888 5000.0 209.117401 1600000.0 210.992401 4200.0 211.132996 16000.0 212.9272 2500.0 216.965393 41000.0 227.128204 65000.0 229.001801 4800.0 229.143402 5800.0 233.591599 1700.0 235.132996 22000.0 236.258408 1400.0 237.150406 1900.0 245.190903 3700.0 249.149094 18000.0 254.162796 2900.0 255.676498 1600.0 267.15979 27000.0 272.621002 1500.0 274.826996 1900.0 285.170685 5800.0 289.181396 28000.0 307.190704 42000.0 313.510712 3400.0 320.951813 3200.0 325.201508 100000.0 343.212097 3200000.0 343.297699 14000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431329 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-2,3-dinor-5,6 dihydro-15-F2t-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCC(O)=O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=XHHYJZGDOMKLEE-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431329 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431329 SCANS=1 50.812698 2700.0 51.1464 2600.0 52.610298 2800.0 52.743599 1500.0 53.644798 1700.0 54.679901 1300.0 55.336102 2300.0 56.023998 1300.0 56.041 2600.0 56.745201 2800.0 56.765598 3000.0 57.033199 59000.0 59.0089 11000.0 59.012299 1600000.0 59.0243 2500.0 59.172401 2800.0 59.6334 2300.0 60.479698 2300.0 60.489101 2700.0 60.991699 30000.0 62.383701 1200.0 62.740601 1200.0 63.3591 3600.0 64.807503 2900.0 68.355797 1400.0 69.033096 250000.0 70.7976 28000.0 71.012299 380000.0 71.049004 12000.0 71.432198 2100.0 72.9925 2400.0 75.987999 1400.0 76.002296 7500.0 77.487396 1300.0 78.5681 2300.0 81.332703 2200.0 81.804199 19000.0 83.048897 100000.0 83.236 1500.0 83.610397 1300.0 85.028099 130000.0 85.064301 460000.0 85.069 9500.0 86.763901 2800.0 87.007401 31000.0 88.427101 3400.0 89.022598 2900.0 91.190399 2100.0 92.275398 5900.0 93.069603 63000.0 93.800201 3300.0 95.048897 32000.0 96.958298 4200.0 97.064499 150000.0 97.974998 2500.0 99.0438 31000.0 99.080002 340000.0 99.0858 4300.0 100.361504 2300.0 101.253502 2300.0 101.542702 3000.0 102.947403 52000.0 105.069702 8000.0 109.064499 65000.0 109.487099 2900.0 110.920502 2300.0 111.0439 1700.0 111.080101 440000.0 111.087196 3200.0 113.060204 1600.0 113.095703 370000.0 116.927101 84000.0 119.085197 47000.0 121.063698 4000.0 121.101097 15000.0 122.569397 2000.0 122.986603 5700.0 123.080002 94000.0 125.059402 15000.0 125.095802 17000.0 127.111397 30000.0 127.766602 1700.0 130.775803 2100.0 134.986801 7000.0 135.0802 22000.0 135.648605 4000.0 136.3927 2800.0 137.095993 230000.0 139.111404 520000.0 141.127701 3100.0 142.188095 1800.0 143.070206 55000.0 143.368195 1600.0 145.1008 6100.0 146.937393 110000.0 146.9599 98000.0 147.0802 1500.0 147.116592 480000.0 149.095993 8100.0 150.450302 1600.0 153.090897 140000.0 153.128693 1900.0 154.9823 2600.0 155.070007 6900.0 155.106598 230000.0 155.1418 4100.0 158.9944 2900.0 163.050293 3900.0 163.111496 66000.0 165.090897 190000.0 165.127304 650000.0 167.128906 10000.0 167.143005 1100000.0 167.410004 3200.0 173.096603 9900.0 174.955002 380000.0 174.969604 3100.0 175.147995 41000.0 177.091003 15000.0 178.976807 35000.0 179.142807 2800.0 181.122406 360000.0 181.137894 2100.0 183.085297 7000.0 183.1017 1900000.0 183.114197 3500.0 183.137207 4500.0 185.153702 550000.0 187.149307 2000.0 189.163803 33000.0 190.850906 14000.0 190.928497 2200.0 191.054398 1800.0 191.092606 19000.0 191.106903 1400000.0 191.123703 3000.0 191.144196 4700.0 191.179596 160000.0 191.946701 1500.0 193.122101 37000.0 193.140793 12000.0 193.158905 1200000.0 193.476898 3600.0 195.102005 33000.0 199.281998 3900.0 201.164001 41000.0 203.179596 190000.0 205.139206 3100.0 205.158905 19000.0 209.088394 2400.0 209.101593 2700.0 209.117599 2600000.0 209.133301 4300.0 209.190399 130000.0 211.169495 360000.0 212.944199 2000.0 212.949905 1400.0 213.007706 10000.0 216.664993 3200.0 219.174805 80000.0 221.168503 20000.0 221.190506 1200000.0 221.207306 4100.0 223.169907 11000.0 227.128204 150000.0 229.195602 810000.0 231.231705 2800.0 235.169693 99000.0 236.682999 2200.0 237.185501 630000.0 239.1306 2300.0 239.201202 200000.0 243.176895 2900.0 245.191193 23000.0 247.169907 210000.0 247.206406 1200000.0 247.226593 2200.0 247.233002 5900.0 247.490204 12000.0 250.628403 3600.0 253.180893 52000.0 255.173203 3500.0 255.196503 380000.0 259.118896 30000.0 263.163605 8600.0 263.171692 8700.0 263.201599 240000.0 265.180786 4100000.0 265.210999 100000.0 265.219086 20000.0 265.289307 3200.0 273.156097 4400.0 273.186005 920000.0 279.614105 3400.0 281.211609 48000.0 283.126007 80000.0 283.141388 34000.0 283.191315 15000000.0 283.255798 83000.0 283.274292 5900.0 289.180389 12000.0 291.162415 10000.0 291.172607 5400.0 291.196503 1900000.0 291.229797 31000.0 291.245789 3800.0 306.773895 1600.0 309.170197 29000.0 309.207001 2200000.0 309.24469 11000.0 322.047607 1600.0 327.112701 11000.0 327.217499 12000000.0 327.297394 60000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431330 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-7(RS)-7-F2t-dihomo-IsoP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](/C=C/C(O)CCCCCC(O)=O)[C@H](C/C=C\CCCCC)[C@@H](O)C1 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431330 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431330 SCANS=1 50.2127 1600.0 53.697201 3000.0 55.714699 3300.0 55.995201 3200.0 57.0331 20000.0 57.184502 1400.0 59.012402 72000.0 61.987 1600.0 63.540001 1700.0 64.871696 1700.0 65.038101 2700.0 68.406601 3600.0 69.033096 4600.0 69.361397 2800.0 69.857597 2100.0 71.012299 140000.0 71.704903 3300.0 73.027901 4000.0 79.871002 3000.0 83.048698 38000.0 84.920998 3700.0 85.027802 2500.0 87.007004 3500.0 87.043999 3700.0 89.659401 1800.0 90.273598 2200.0 90.814102 1700.0 91.053902 37000.0 92.273598 8600.0 95.048698 11000.0 95.316101 18000.0 97.064301 540000.0 97.070602 3500.0 99.043503 2800.0 99.080002 20000.0 100.789497 4700.0 107.085403 3000.0 108.056702 39000.0 109.064598 2600.0 113.058701 4600.0 113.095497 15000.0 116.927399 2400.0 121.0644 1800.0 125.059402 100000.0 126.720901 4000.0 127.771004 4100.0 129.090698 3300.0 129.702606 4100.0 131.707703 4200.0 132.962708 5200.0 134.521805 3600.0 139.075104 16000.0 143.070007 7100000.0 143.093002 30000.0 143.251007 3800.0 151.111496 2300.0 153.090698 3100.0 153.127106 29000.0 155.142899 110000.0 157.0858 270000.0 159.744202 2100.0 160.359604 3100.0 162.0522 1900.0 163.076004 8800.0 163.148605 5400.0 164.926193 3000.0 165.090302 4100.0 169.085907 58000.0 174.954803 61000.0 175.148102 140000.0 175.992706 1900.0 176.959793 15000.0 177.163696 170000.0 179.143204 3900.0 181.085907 250000.0 181.158997 56000.0 191.144394 5300.0 193.1409 7100.0 193.158707 490000.0 201.163895 1500000.0 201.178802 5300.0 201.302002 4100.0 203.179596 220000.0 205.158905 83000.0 207.174393 54000.0 209.117798 2700.0 217.158707 2200.0 219.174805 880000.0 221.155502 2400.0 221.190201 15000.0 229.195602 340000.0 233.190994 6000.0 234.123001 3500.0 237.125198 1800.0 237.274002 2300.0 245.227402 20000.0 247.170303 9500.0 247.206406 61000.0 255.211197 15000.0 256.866486 3300.0 257.227295 60000.0 266.029785 4700.0 266.906494 14000.0 273.227112 3600.0 273.258514 3700.0 275.210114 4800.0 275.237305 220000.0 276.203491 3700.0 283.214813 14000.0 283.242798 850000.0 283.27359 9900.0 289.21701 130000.0 291.233002 500000.0 293.248108 54000.0 301.21701 430000.0 301.25351 310000.0 304.330811 4000.0 307.227112 43000.0 309.246002 85000.0 317.213196 8100.0 317.248199 190000.0 319.227692 2100000.0 319.256897 32000.0 327.151794 2900.0 327.232788 3800000.0 332.005402 3500.0 335.259888 20000.0 337.238403 3900000.0 343.2276 6900.0 345.243195 2400000.0 363.159912 4900.0 363.254089 4200000.0 381.133209 4400.0 381.162598 76000.0 381.186005 36000.0 381.264404 10000000.0 381.346588 7000.0 381.365295 58000.0 400.552094 4900.0 404.125488 2000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431331 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-9(RS)-12-epi-ST-D10-13-PhytoF [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@]([H])([C@@H](O)/C=C/C(O)CCCCCCCC(O)=O)O[C@@]1(CC)[H] INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=LWIIWULNZCFOCA-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431331 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431331 SCANS=1 51.086102 1500.0 51.458801 4100.0 51.657101 1900.0 52.5196 2700.0 53.280201 1800.0 53.398399 2900.0 56.118599 4200.0 57.0331 200000.0 57.063499 4700.0 58.0047 3400.0 59.012402 40000.0 59.048698 5300.0 59.287399 2000.0 64.752899 1500.0 64.812897 2100.0 66.520401 4800.0 69.033203 16000.0 69.714897 5200.0 71.048897 70000.0 73.028198 30000.0 73.785004 2000.0 73.830803 2100.0 75.890297 1500.0 81.033096 5000.0 83.048798 120000.0 85.028 140000.0 85.332901 3700.0 85.802902 120000.0 87.007401 29000.0 87.0383 31000.0 87.043701 1500000.0 89.306503 2500.0 89.397797 6600.0 92.275002 31000.0 94.040901 6300.0 95.049004 24000.0 97.064598 130000.0 97.070702 2100.0 99.043701 130000.0 100.614899 3400.0 101.059799 4300.0 102.963303 3200.0 109.064499 75000.0 111.0439 17000.0 111.0802 19000.0 112.051697 16000.0 113.059601 39000.0 115.075203 12000.0 115.919197 5100.0 116.9272 6600.0 121.064201 16000.0 123.080299 51000.0 125.059601 26000.0 125.095901 150000.0 127.075203 24000.0 127.111397 18000.0 134.598602 2300.0 135.080093 41000.0 137.096405 7600.0 139.075104 7100.0 139.085495 3700.0 141.127304 25000.0 144.265793 1600.0 146.814804 1800.0 146.959595 6200.0 149.935593 2300.0 151.770004 4700.0 153.091003 140000.0 155.143204 2700.0 162.981796 55000.0 163.111694 100000.0 165.127304 15000.0 170.960403 4900.0 171.101593 680000.0 171.115295 12000.0 172.212402 5100.0 174.9552 2000.0 175.255707 5100.0 181.122406 48000.0 181.561203 2400.0 183.137405 16000.0 185.117004 200000.0 186.991806 3500.0 191.143295 120000.0 193.158997 360000.0 195.173706 4400.0 197.117905 33000.0 199.133194 26000.0 200.105194 31000.0 204.673599 3000.0 205.1595 70000.0 206.897598 44000.0 206.971695 150000.0 206.9879 2800.0 207.900497 2000.0 209.117996 290000.0 209.154602 2300.0 210.992599 2200.0 211.133408 71000.0 211.169403 10000.0 216.966797 60000.0 219.138794 77000.0 220.095001 2300.0 220.7285 4300.0 221.117706 33000.0 221.153305 16000.0 223.133606 330000.0 225.112198 5000.0 225.149307 5600.0 227.126007 14000.0 229.143799 45000.0 231.138702 13000.0 235.133896 330000.0 237.123901 11000.0 237.1492 5800000.0 239.129898 6100.0 239.164398 28000.0 241.144608 29000.0 243.159607 61000.0 244.972107 6000.0 245.190903 130000.0 247.132599 6400.0 249.1492 450000.0 251.166504 4300.0 253.145203 92000.0 255.119095 5500.0 255.160095 1100000.0 255.187698 6300.0 257.175507 6100.0 265.144897 13000.0 267.159912 150000.0 271.163391 6200.0 275.0336 3000.0 276.296387 4100.0 287.166412 26000.0 289.180786 340000.0 297.202606 6000.0 305.173889 34000.0 307.190796 210000.0 323.186707 32000.0 325.202209 1800000.0 341.197388 60000.0 343.035187 2800.0 343.048706 11000.0 343.076294 15000.0 343.1008 69000.0 343.126007 260000.0 343.144012 210000.0 343.212494 39000000.0 343.282013 230000.0 343.299103 280000.0 343.324402 69000.0 343.351013 6000.0 343.37149 3200.0 343.888397 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431332 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(R)-dihomo-PGF2 1a,1b-dihomo-PGF2? [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCCC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-GWSKAPOCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431332 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431332 SCANS=1 50.297501 1300.0 50.437698 1500.0 50.837799 2400.0 50.883999 1300.0 50.981201 2200.0 57.033199 19000.0 57.9795 1600.0 59.012501 38000.0 62.062901 1900.0 63.044998 1600.0 64.569397 2300.0 66.722603 1500.0 67.115097 3000.0 69.033203 13000.0 71.0093 3500.0 71.012299 69000.0 71.522202 2100.0 73.801399 2800.0 81.068901 2800.0 81.449303 2600.0 83.049103 16000.0 84.309898 15000.0 85.028 2200.0 85.064499 59000.0 86.727798 2500.0 87.0075 2400.0 89.558701 2000.0 92.273598 7500.0 95.048897 3300.0 95.3162 31000.0 97.064598 21000.0 99.0802 10000.0 102.109901 2800.0 104.554802 3100.0 111.080299 36000.0 112.908401 3400.0 113.059502 5500.0 113.095901 53000.0 115.621101 2200.0 122.687202 3000.0 123.079803 5100.0 136.799805 2800.0 143.070404 2500.0 147.116394 5000.0 151.074997 2200.0 153.091095 14000.0 155.470795 2600.0 163.147995 7300.0 164.926102 8900.0 165.128006 2900.0 166.692703 2600.0 167.143295 17000.0 168.823196 3700.0 169.158203 7300.0 174.954895 47000.0 175.148193 6900.0 176.959595 27000.0 183.138199 2600.0 185.153198 82000.0 191.143097 4100.0 193.158707 80000.0 197.116898 12000.0 199.132996 100000.0 199.723206 2500.0 201.126801 2400.0 201.164307 49000.0 207.086594 1900.0 207.138306 39000.0 209.154099 130000.0 210.429001 1800.0 211.169403 8300.0 212.1185 2300.0 212.384598 3800.0 219.138504 150000.0 219.1745 69000.0 221.154099 220000.0 221.189606 160000.0 221.2108 4500.0 221.632401 2800.0 225.148697 2600.0 229.195694 21000.0 231.138306 18000.0 235.169693 58000.0 237.130493 3300.0 237.148804 710000.0 237.173096 6500.0 237.184799 2300.0 245.154099 450000.0 245.2267 8000.0 247.169998 58000.0 247.2061 38000.0 249.148697 72000.0 251.1138 2900.0 256.869385 2800.0 257.227386 43000.0 260.363586 1800.0 263.136688 4900.0 263.164886 600000.0 266.907288 6600.0 275.237488 180000.0 281.175507 86000.0 283.213501 3400.0 283.241913 140000.0 289.216797 84000.0 291.232391 220000.0 293.248291 43000.0 301.217102 280000.0 301.25351 180000.0 307.228699 8500.0 307.34671 3600.0 309.243408 110000.0 313.238007 3400.0 317.248199 110000.0 319.2276 1900000.0 319.258392 63000.0 327.192993 14000.0 327.232605 940000.0 327.29129 4100.0 332.775909 2800.0 335.259308 13000.0 337.13089 4600.0 337.154999 51000.0 337.238098 8500000.0 337.303802 9000.0 337.323395 49000.0 343.231506 4300.0 345.242889 1200000.0 363.206909 5100.0 363.253815 1200000.0 363.301208 12000.0 381.133514 6800.0 381.162598 100000.0 381.183105 75000.0 381.264099 13000000.0 381.34549 70000.0 381.365814 97000.0 381.393585 23000.0 382.263397 3600.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431333 PEPMASS=297.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=Hexanor 4(RS)-4-F4t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](C/C=C\CC)[C@H](/C=C/C(O)CCC(O)=O)[C@@H](O)C1 INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-12-13(15(19)10-14(12)18)8-6-11(17)7-9-16(20)21/h3-4,6,8,11-15,17-19H,2,5,7,9-10H2,1H3,(H,20,21)/b4-3-,8-6+/t11?,12-,13+,14-,15+/m1/s1 INCHIAUX=JQZRVVCJYBFCLV-QHYSBGSOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431333 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431333 SCANS=1 50.019901 2900.0 53.989201 3800.0 55.7869 3000.0 56.088902 7500.0 56.5989 8000.0 57.0331 490000.0 57.513901 8800.0 59.012402 460000.0 59.687302 2700.0 59.9552 8500.0 61.7672 4000.0 65.038399 23000.0 67.053802 190000.0 69.033096 530000.0 71.012398 1100000.0 71.044701 7300.0 71.048698 1400000.0 71.052803 9000.0 73.028099 220000.0 73.429703 2900.0 73.952103 4000.0 76.397797 4100.0 78.046402 7600.0 78.943703 9100.0 79.926399 4100.0 81.033203 67000.0 83.012604 38000.0 83.048798 530000.0 85.028099 160000.0 85.064499 42000.0 87.007301 22000.0 91.053703 5600.0 92.2743 18000.0 92.926399 13000.0 93.033203 30000.0 93.070198 6800.0 95.048798 320000.0 96.958702 27000.0 97.028 45000.0 97.054604 3700.0 97.064499 160000.0 99.007301 6600.0 99.0438 23000.0 100.9972 5800.0 101.009399 34000.0 101.023003 12000000.0 101.036797 5400.0 102.9552 2400.0 105.763199 1500.0 106.040901 14000.0 107.048798 150000.0 107.085297 62000.0 107.424004 1700.0 108.056702 120000.0 109.064598 300000.0 110.035797 14000.0 111.043701 26000.0 111.072304 23000.0 111.0802 1700000.0 111.088097 7800.0 115.038696 270000.0 116.926903 6700.0 119.048897 38000.0 119.085297 57000.0 120.056503 2000.0 121.064598 180000.0 121.101097 37000.0 123.043701 84000.0 123.071098 5600.0 123.0802 790000.0 125.059196 140000.0 125.095901 280000.0 127.039001 24000.0 128.884201 8900.0 129.069595 19000.0 130.982803 1900.0 131.085098 47000.0 131.403397 1500.0 132.979904 30000.0 133.100998 420000.0 134.072403 110000.0 135.080307 98000.0 135.116592 230000.0 136.051498 7600.0 137.084793 5400.0 137.095901 4700000.0 137.107101 18000.0 137.124496 1900.0 138.927902 13000.0 138.963699 2400.0 139.039001 14000.0 140.922501 1500.0 141.054398 12000.0 141.090805 100000.0 142.434998 1500.0 143.106293 9600.0 145.100998 83000.0 147.080505 290000.0 148.0513 4100.0 148.088196 330000.0 149.058899 7700.0 149.095993 320000.0 151.099197 6500.0 151.111694 1000000.0 151.122299 1600.0 151.124207 1900.0 153.127106 9600.0 155.782104 1800.0 155.871704 3600.0 157.101105 9900.0 158.977295 2000.0 159.116806 430000.0 160.087708 1700.0 160.975098 80000.0 161.0961 220000.0 161.132507 420000.0 162.104095 150000.0 163.076294 12000.0 163.097794 21000.0 163.111694 3400000.0 163.126205 15000.0 163.147903 210000.0 164.083099 2000.0 165.091202 25000.0 166.062897 20000.0 166.098999 430000.0 166.923401 25000.0 166.957901 1700.0 167.070099 2000.0 167.106598 140000.0 173.132507 490000.0 174.067993 11000.0 174.103897 4900.0 175.111694 62000.0 176.119598 55000.0 177.090103 5600.0 177.113297 18000.0 177.127502 1300000.0 178.098495 2200.0 179.107101 6800.0 179.143204 120000.0 181.121994 9700.0 182.953903 250000.0 184.109497 45000.0 187.110397 4000.0 187.147903 50000.0 188.119797 33000.0 189.127502 220000.0 189.164093 25000.0 191.107193 19000.0 191.125504 8500.0 191.143295 8900000.0 191.179596 13000.0 192.078506 15000.0 193.122696 4300.0 197.130493 1500.0 199.148499 1300000.0 199.167099 23000.0 201.127899 2000.0 205.122803 20000.0 207.119003 26000.0 207.138397 2100000.0 209.154099 260000.0 210.949203 87000.0 215.1436 130000.0 217.123306 330000.0 217.159195 4900000.0 223.133301 6400.0 223.286606 3400.0 225.128799 2000.0 225.149002 110000.0 225.559998 3500.0 228.959396 8700.0 229.106201 2400.0 232.924393 2500.0 233.119003 10000.0 233.154099 170000.0 235.133606 1500000.0 235.157806 19000.0 235.169693 150000.0 243.138794 450000.0 251.166 7500.0 253.144394 4800000.0 253.172607 4100.0 259.134003 5800.0 259.365387 11000.0 261.149689 1000000.0 262.344086 9800.0 273.014709 8800.0 279.129089 8500.0 279.160095 2000000.0 297.135895 6500.0 297.170685 6900000.0 297.22821 1800.0 297.240906 27000.0 305.532196 4600.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431334 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGD2 [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=O)[C@@H](O)CC1=O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431334 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431334 SCANS=1 52.635201 2900.0 54.542301 1800.0 54.590302 1700.0 56.1619 22000.0 56.501499 3400.0 57.0331 62000.0 59.012299 720000.0 61.296101 3800.0 61.987099 3100.0 62.984001 3500.0 63.709702 3300.0 64.897797 3800.0 65.0382 89000.0 65.298103 1400.0 65.6772 2100.0 67.053902 33000.0 67.801498 69000.0 67.900398 5700.0 68.380798 2900.0 69.033096 29000.0 69.323097 2300.0 70.5644 4700.0 71.012398 49000.0 71.048798 3800.0 72.9422 5200.0 73.448196 1700.0 75.1399 1900.0 78.273697 4100.0 80.025299 3400.0 80.550102 3900.0 80.680603 3500.0 81.033203 77000.0 81.069603 97000.0 81.429901 1800.0 83.048798 160000.0 83.420601 5100.0 83.534897 4300.0 84.897903 1700.0 85.028 15000.0 85.064301 10000.0 85.821297 4400.0 87.043701 1800.0 89.377502 1900.0 92.274101 14000.0 95.048798 420000.0 95.3377 1900.0 96.256599 4700.0 96.958801 2800.0 97.064499 130000.0 97.852097 5200.0 98.627998 3700.0 99.043404 3600.0 99.0802 1800.0 99.700798 2700.0 101.059303 100000.0 102.4235 4200.0 106.041 89000.0 107.048897 290000.0 108.056702 3600.0 109.064499 230000.0 111.043701 16000.0 113.059502 7700.0 113.095901 24000.0 113.347099 5000.0 119.048897 74000.0 119.085197 73000.0 121.064499 780000.0 121.477303 3600.0 123.080101 140000.0 123.664001 3400.0 124.051697 3400.0 125.059502 25000.0 127.074997 27000.0 131.048798 37000.0 133.064499 50000.0 134.072205 9700.0 135.0802 450000.0 139.0755 5000.0 144.057007 3600.0 144.742706 3100.0 145.064697 99000.0 146.960403 5400.0 147.0802 130000.0 147.116501 34000.0 149.059692 11000.0 149.132294 20000.0 153.091003 35000.0 158.072495 790000.0 158.085403 8500.0 159.080505 140000.0 160.088196 420000.0 161.096207 410000.0 161.132294 15000.0 163.111801 35000.0 163.148102 79000.0 163.766998 5000.0 164.117401 1800.0 165.127396 7000.0 168.794098 5700.0 171.080399 44000.0 171.116699 180000.0 172.089798 6500.0 173.096207 190000.0 174.104095 110000.0 174.955093 2200.0 175.111801 180000.0 177.126404 10000.0 185.0961 19000.0 186.104202 33000.0 187.111603 450000.0 188.119705 54000.0 189.0923 160000.0 189.099197 41000.0 189.127502 22000000.0 189.154999 65000.0 189.1633 150000.0 190.134201 18000.0 191.106705 79000.0 191.1436 66000.0 193.158798 33000.0 197.095001 4300.0 199.111404 11000.0 200.119598 24000.0 201.128006 33000.0 203.143295 1400000.0 203.172897 1600.0 203.180695 1800.0 205.121994 15000.0 205.159103 25000.0 206.130096 16000.0 207.102097 120000.0 207.138306 66000.0 209.118103 26000.0 213.091599 7900.0 213.127808 8100.0 215.089493 3500.0 215.107605 320000.0 215.142593 150000.0 217.0867 150000.0 217.123901 3700.0 217.159103 750000.0 217.179794 5700.0 219.136795 2100.0 221.153305 21000.0 223.980698 5200.0 226.098602 2100.0 228.1521 6200.0 229.159393 170000.0 229.196396 14000.0 230.166794 16000.0 231.102005 400000.0 231.136993 11000.0 233.117905 4700000.0 235.133698 230000.0 235.168396 7800.0 241.159393 6800.0 242.166794 6700.0 243.175201 290000.0 245.118103 23000.0 251.128204 29000.0 253.195496 120000.0 255.175293 59000.0 256.183411 3900.0 269.190613 140000.0 270.729889 5100.0 271.127899 12000.0 271.145996 170000.0 271.158295 130000.0 271.206696 25000000.0 271.255493 110000.0 271.267914 150000.0 271.284607 32000.0 271.302185 5000.0 273.185608 8200.0 274.026215 5300.0 276.391113 2800.0 287.200806 5200.0 288.901794 5300.0 289.217285 240000.0 297.186005 500000.0 313.698212 1900.0 315.196503 4200000.0 315.324493 1800.0 325.905212 5500.0 333.207306 380000.0 336.292786 6100.0 347.802185 5700.0 351.217102 2000.0 354.708405 5800.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431335 PEPMASS=337.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=Tetranor 4(RS)-4-F4t-NeuroP [M-H]- PI=JM. Galano, T. Durand DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](C/C=C\C/C=C\CC)[C@H](/C=C/C(O)CCC(O)=O)[C@@H](O)C1 INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-15-16(18(22)13-17(15)21)11-9-14(20)10-12-19(23)24/h3-4,6-7,9,11,14-18,20-22H,2,5,8,10,12-13H2,1H3,(H,23,24)/b4-3-,7-6-,11-9+/t14?,15-,16+,17-,18+/m1/s1 INCHIAUX=VPOHEDQKGWFUNE-FEOYPSMQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431335 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431335 SCANS=1 51.8209 2000.0 55.500702 2500.0 56.230701 1300.0 57.033001 150000.0 57.0658 1500.0 58.659 1200.0 59.012299 110000.0 61.159 1600.0 62.8997 1500.0 65.0382 10000.0 65.137001 1400.0 67.017403 3000.0 67.053802 28000.0 67.280296 1300.0 67.754601 2400.0 67.9534 1400.0 68.552597 2300.0 69.032997 250000.0 71.008904 2600.0 71.012299 390000.0 71.016197 4200.0 71.048698 410000.0 71.052597 4500.0 73.028 59000.0 75.507599 1600.0 76.338097 1500.0 77.341499 1400.0 79.242996 1300.0 81.033096 27000.0 83.012199 5700.0 83.048698 170000.0 85.028099 45000.0 85.0644 27000.0 87.0075 5200.0 89.362701 1400.0 89.581299 1400.0 91.053902 36000.0 92.274399 8400.0 93.033203 17000.0 93.069504 27000.0 95.048698 160000.0 95.085197 37000.0 96.958603 13000.0 97.028 20000.0 97.0644 77000.0 99.043701 21000.0 101.0093 23000.0 101.022903 4300000.0 101.033501 7700.0 101.036797 12000.0 105.069099 5300.0 106.0411 9200.0 107.048698 14000.0 107.085197 4800.0 108.056396 10000.0 108.310097 1500.0 109.028 1500.0 109.0644 120000.0 110.035797 2300.0 111.043701 9700.0 111.080101 69000.0 111.150597 1500.0 112.9384 1700.0 113.059303 8100.0 115.038597 200000.0 116.927002 16000.0 119.048698 12000.0 119.0858 1600.0 120.056198 2100.0 121.0644 64000.0 121.1007 11000.0 123.0439 14000.0 123.071297 6200.0 123.080101 380000.0 125.059303 9300.0 125.095703 19000.0 125.435204 2700.0 127.038696 43000.0 129.069504 2000.0 131.085007 54000.0 133.0495 1700.0 133.064407 13000.0 133.100906 5700.0 134.072205 15000.0 135.080307 42000.0 135.116501 20000.0 137.095505 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319.230194 7600.0 334.369507 1800.0 337.201996 1800000.0 349.259888 2100.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431336 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10,11-EpDPA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\C/C=C\C/C=C\CC(O1)C1C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431336 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431336 SCANS=1 50.5378 4584.200684 54.351601 4784.085938 56.511398 5212.602051 57.034599 11052.855469 58.005901 5625.407715 59.013699 278489.46875 65.039703 5850.806152 67.055199 22269.859375 67.0569 4909.398438 69.0345 20994.191406 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211.097595 290000.0 281.2276 100000.0 299.238098 86000.0 325.216705 48000.0 343.227814 270000.0 361.238403 2900000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431339 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-epi-10-F4t-NeuroP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)C/C=C\C/C=C\CCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=JXCVDPPSQVTMJG-MBNBNMNTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431339 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431339 SCANS=1 53.375 10404.765625 56.766998 9560.588867 59.013802 795741.875 69.034599 46424.886719 71.013802 81572.289062 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333.207092 294708.625 341.212311 291416.96875 353.078003 30962.347656 359.222687 359441.0 377.233185 9340678.0 377.554901 32492.240234 END IONS BEGIN IONS TITLE=CCMSLIB00011431341 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-HDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15- INCHIAUX=DDCYKEYDTGCKAS-PMYRRKJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431341 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431341 SCANS=1 55.017799 25572.013672 59.013802 775776.5 60.835499 20856.992188 67.055298 44056.78125 69.034599 62160.316406 71.013802 43483.074219 79.333397 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21850.75 299.237915 213941.25 301.979889 21785.505859 315.232513 31430.572266 325.217285 394174.875 343.227905 529057.5 343.250793 31632.078125 END IONS BEGIN IONS TITLE=CCMSLIB00011431342 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11,12-DiHETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(O)=O)O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10-/t18-,19-/m1/s1 INCHIAUX=DNPZYIPMAWRQQE-LZVBJOTISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431342 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431342 SCANS=1 57.0345 20000.0 58.005901 290000.0 59.013802 710000.0 71.013802 27000.0 73.029503 460000.0 83.050201 29000.0 85.029503 33000.0 95.050201 51000.0 109.065903 25000.0 125.060799 35000.0 131.086594 46000.0 135.117996 21000.0 137.097107 21000.0 139.1129 60000.0 145.102203 28000.0 149.097198 470000.0 151.1129 24000.0 163.1129 250000.0 167.107803 4800000.0 169.123505 25000.0 179.107803 210000.0 181.123398 100000.0 189.092102 26000.0 195.102707 47000.0 197.118301 390000.0 207.102707 210000.0 208.110596 100000.0 225.113205 290000.0 255.211807 100000.0 299.201691 100000.0 317.212189 370000.0 335.222809 2500000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431343 PEPMASS=319.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11,12-EET [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 INCHIAUX=DXOYQVHGIODESM-LZXKBWHHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431343 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431343 SCANS=1 59.013699 25000.0 149.097198 23000.0 167.107697 260000.0 179.107697 68000.0 208.110596 24000.0 257.227509 21000.0 301.217407 21000.0 319.227905 94000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431344 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11,12-EpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1 INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10-/t18-,19+/m1/s1 INCHIAUX=QHOKDYBJJBDJGY-WFPHMWACSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431344 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431344 SCANS=1 59.013699 140000.0 69.034401 27000.0 121.102203 39000.0 135.117905 27000.0 149.097198 56000.0 163.1129 30000.0 167.107697 490000.0 179.107803 120000.0 195.1026 28000.0 208.110397 31000.0 255.211899 59000.0 299.201599 26000.0 317.212189 58000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431345 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-beta-Prostaglandin-F2alpha [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 INCHIAUX=PXGPLTODNUVGFL-ZWAKLXPCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431345 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431345 SCANS=1 59.013802 75000.0 71.013802 40000.0 83.050201 53000.0 97.065903 25000.0 109.065804 28000.0 111.081497 26000.0 113.097198 43000.0 119.086601 25000.0 147.117905 28000.0 165.128494 170000.0 171.102798 68000.0 173.133606 98000.0 173.477798 27000.0 181.123505 53000.0 191.107895 23000.0 191.144104 35000.0 193.123398 210000.0 193.159805 71000.0 209.118301 91000.0 217.123505 36000.0 219.175003 23000.0 229.196198 25000.0 235.134094 39000.0 247.206894 150000.0 255.211807 76000.0 263.201294 46000.0 273.22229 66000.0 291.196594 170000.0 299.201691 41000.0 309.207092 310000.0 317.212311 73000.0 335.222809 86000.0 353.233307 2500000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431346 PEPMASS=367.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-dehydro-Thromboxane-B2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](/C=C/[C@H]1OC(C[C@@H]([C@@H]1C/C=C\CCCC(O)=O)O)=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=KJYIVXDPWBUJBQ-UHHGALCXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431346 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431346 SCANS=1 57.0345 61000.0 59.013802 600000.0 65.039497 25000.0 83.050201 52000.0 91.055099 45000.0 95.050301 28000.0 97.065697 39000.0 99.081497 150000.0 109.065804 120000.0 113.097099 310000.0 119.086502 45000.0 123.117996 37000.0 125.097198 92000.0 127.112701 30000.0 133.102097 31000.0 135.045303 21000.0 135.117798 71000.0 137.097107 32000.0 139.112793 60000.0 141.091507 22000.0 145.102295 44000.0 147.081497 20000.0 147.117798 40000.0 161.133606 810000.0 163.076004 25000.0 163.112793 140000.0 165.091995 32000.0 165.128693 36000.0 167.1073 30000.0 169.087006 200000.0 171.102798 39000.0 180.115707 51000.0 189.1651 28000.0 191.107803 180000.0 191.144501 46000.0 193.087097 23000.0 195.103104 26000.0 205.123306 320000.0 207.175705 29000.0 209.118301 51000.0 209.154907 50000.0 213.317596 20000.0 217.159698 23000.0 227.179901 25000.0 243.211807 590000.0 245.190994 100000.0 261.22229 140000.0 263.200592 25000.0 269.190399 21000.0 279.196808 72000.0 287.201691 260000.0 289.180908 310000.0 305.212189 1600000.0 307.190887 50000.0 331.191406 140000.0 349.201904 940000.0 367.212585 1600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431347 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-HEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C=C/C(C/C=C\C/C=C\CCCC(O)=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13- INCHIAUX=IDEHSDHMEMMYIR-ZQXKMQOFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431347 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431347 SCANS=1 57.034599 21000.0 59.013802 340000.0 69.0345 52000.0 83.050301 21000.0 97.065804 21000.0 107.086601 28000.0 121.065804 32000.0 121.102203 1200000.0 127.076202 29000.0 133.102203 41000.0 135.118195 23000.0 147.117905 46000.0 149.097107 300000.0 149.133499 100000.0 150.104996 91000.0 151.112793 120000.0 155.071304 69000.0 161.133499 40000.0 163.149307 51000.0 165.128403 26000.0 167.107697 2900000.0 173.4758 32000.0 175.1492 53000.0 177.092102 140000.0 195.102707 930000.0 201.164902 170000.0 219.139099 99000.0 255.211899 930000.0 273.222504 110000.0 299.201691 520000.0 317.212189 610000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431348 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-HDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431348 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431348 SCANS=1 57.0345 24546.105469 59.013699 368107.625 59.015499 13987.615234 65.039597 8807.392578 67.055199 84032.34375 69.0345 48270.332031 70.085602 5302.861816 71.013802 14370.050781 71.050301 5940.446289 76.128998 5900.124512 81.0345 6143.706543 83.050102 26914.626953 84.044998 5389.615723 85.029602 6885.143066 91.055199 16471.255859 91.6306 5049.810059 93.034599 9065.408203 93.0709 47796.910156 95.050102 209106.1875 95.086601 19948.253906 96.584999 5474.124512 97.065697 24164.25 99.081596 5254.729004 102.067902 5549.947754 103.889198 5727.266602 105.0709 16743.955078 107.086601 29768.189453 108.057999 6537.820312 109.065804 6571.057617 119.086502 93377.773438 121.065903 14124.355469 121.102203 1377887.875 123.0812 6112.729004 131.086502 28766.371094 133.102203 229792.03125 134.074097 6508.884277 135.081299 9829.422852 135.117905 158073.625 143.086594 7910.464355 144.746201 6099.219238 145.065201 9317.441406 145.102203 59498.101562 147.081299 21547.171875 147.117905 56490.921875 149.061096 5296.941895 149.097107 344240.5625 149.133499 425492.71875 151.1129 6413.104492 161.133606 28083.384766 163.076401 26592.119141 163.148895 6693.579102 164.615601 5470.13623 165.091995 370110.5625 165.128296 5824.637695 166.099594 17365.728516 167.108093 9343.34668 172.542404 5401.620117 173.133896 24181.373047 173.470398 30558.890625 175.149002 18139.59375 176.084396 41015.464844 177.128494 72849.757812 187.149094 11636.098633 189.164703 18468.271484 191.143799 11869.241211 193.087006 111139.476562 193.159897 11425.919922 194.094803 379859.125 209.118195 10590.813477 215.180695 35019.648438 219.139008 6107.512207 227.180496 75716.703125 234.845795 5979.231445 245.191101 25467.816406 253.196396 8926.463867 259.170288 22017.283203 278.628204 5563.992188 281.2276 259648.03125 299.23819 60507.679688 325.217499 93601.859375 343.227997 332945.0625 END IONS BEGIN IONS TITLE=CCMSLIB00011431349 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-HEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\CC(/C=C/C=C/C/C=C\CCCC(O)=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8+,13-10-,17-14+ INCHIAUX=MCRJLMXYVFDXLS-CGNHZTSISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431349 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431349 SCANS=1 59.013802 240000.0 69.0345 23000.0 107.086601 66000.0 109.065804 33000.0 109.102203 52000.0 111.081596 33000.0 119.086601 55000.0 121.065804 43000.0 121.102097 46000.0 127.076401 110000.0 133.102295 28000.0 135.117905 180000.0 137.097198 40000.0 147.117996 31000.0 149.133606 41000.0 155.071396 230000.0 161.133606 160000.0 163.112793 96000.0 163.149094 20000.0 167.107697 21000.0 179.107697 680000.0 180.115601 24000.0 201.164902 81000.0 207.102707 87000.0 208.110504 210000.0 255.211807 400000.0 273.222198 44000.0 299.201599 210000.0 317.212189 460000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431350 PEPMASS=319.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-S-HETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(O)=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=ZNHVWPKMFKADKW-LQWMCKPYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431350 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431350 SCANS=1 59.013699 410000.0 69.0345 31000.0 107.086601 110000.0 135.117905 260000.0 139.112793 110000.0 145.102097 21000.0 153.128403 46000.0 163.112793 230000.0 163.149307 25000.0 179.107697 1500000.0 180.115601 31000.0 203.180496 130000.0 207.1026 32000.0 208.110504 350000.0 229.196106 24000.0 257.227509 600000.0 275.238098 32000.0 301.217285 550000.0 319.227814 1100000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431351 PEPMASS=321.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-S-HETrE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(O)=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=YYIXZLMPKIFFGQ-ONNNWOQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431351 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431351 SCANS=1 59.013699 30000.0 165.128494 36000.0 181.123398 790000.0 182.131195 91000.0 191.107697 34000.0 209.118301 340000.0 210.126099 270000.0 259.243195 23000.0 303.233093 400000.0 321.243713 3200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431353 PEPMASS=377.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13(RS)-13-F4t-NeuroP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)C/C=C\C/C=C\C/C=C\CCC(O)=O)[C@@H](CC)[C@H](O)C1 INCHI=InChI=1S/C22H34O5/c1-2-18-19(21(25)16-20(18)24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=BGXODHLJNXZNNX-XYZUDVARSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431353 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431353 SCANS=1 57.0345 20559.837891 59.013802 351505.78125 67.055298 15484.109375 69.0345 51163.828125 71.013802 61225.371094 71.050201 86066.820312 72.969398 10562.981445 75.493797 10698.448242 77.541901 11840.910156 81.034599 30044.007812 83.0476 17864.40625 83.050201 206520.59375 86.013802 13189.320312 91.055397 14041.879883 93.0709 127078.757812 95.0504 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215.1064 15470.987305 227.180603 180503.8125 233.118301 156923.015625 234.126099 491532.6875 245.190506 13994.425781 253.195801 17935.716797 281.227386 890951.375 287.774994 12707.213867 299.23819 152222.953125 325.217285 254136.1875 338.294403 15156.124023 343.227814 592753.75 END IONS BEGIN IONS TITLE=CCMSLIB00011431368 PEPMASS=315.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15-deoxy-delta12-14-Prostaglandin-J2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431368 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431368 SCANS=1 59.013802 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273.222412 64000.0 299.201691 450000.0 317.212189 770000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431371 PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15-keto-Prostaglandin-E2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC(=O)C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 INCHIAUX=YRTJDWROBKPZNV-KMXMBPPJSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431371 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431371 SCANS=1 57.0345 660000.0 57.385399 41000.0 59.013802 420000.0 61.0028 38000.0 61.888699 35000.0 63.678398 38000.0 69.0345 49000.0 73.298698 34000.0 81.034599 110000.0 83.050301 110000.0 85.030197 41000.0 85.065804 56000.0 90.412598 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431383 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431383 SCANS=1 57.034401 290000.0 58.005901 35000.0 59.013699 190000.0 59.049999 24000.0 71.013802 30000.0 71.050102 52000.0 83.050102 28000.0 85.029404 93000.0 87.044998 680000.0 101.0606 44000.0 121.102303 24000.0 135.117798 20000.0 149.133499 89000.0 161.133698 25000.0 175.149002 24000.0 177.091797 22000.0 203.180496 260000.0 215.180496 61000.0 229.159805 29000.0 247.170502 1500000.0 255.212097 100000.0 259.17041 150000.0 273.222595 27000.0 277.181305 93000.0 299.201996 120000.0 317.212402 300000.0 335.223114 1600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431384 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17,18-EpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1 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301.217285 190000.0 309.243286 54000.0 317.24881 22000.0 319.227814 580000.0 327.233093 120000.0 337.238403 1300000.0 345.2435 150000.0 363.253906 210000.0 381.264587 5600000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431386 PEPMASS=397.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@@]([H])([C@H](O)C/C=C\CCCCCC(O)=O)O[C@]1(/C=C/C(O)CCCCC)[H] INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 INCHIAUX=RUBQAJUFMBPPEA-WOSHECNLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431386 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431386 SCANS=1 57.0345 46000.0 83.050201 52000.0 84.021599 180000.0 85.029404 150000.0 95.050102 24000.0 123.045097 24000.0 139.112793 160000.0 155.107697 610000.0 157.123398 25000.0 165.128494 98000.0 167.107803 24000.0 177.128494 88000.0 193.123398 98000.0 211.133896 48000.0 213.113297 63000.0 221.118301 270000.0 379.24881 22000.0 397.259399 2000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431387 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17(RS)-17-F2t-dihomo-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]([C@@H](O)C[C@H]1O)C/C=C\CCCCCC(O)=O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=ZCTAOAWRUXSOQF-SJTLIEJCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431387 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431387 SCANS=1 59.013802 20000.0 83.050201 25000.0 193.159805 26000.0 209.1548 46000.0 219.139008 29000.0 221.154694 44000.0 221.190994 24000.0 237.149597 68000.0 245.154694 34000.0 263.1651 37000.0 275.238007 22000.0 291.233002 51000.0 301.217102 32000.0 319.227814 96000.0 327.232788 46000.0 337.238403 130000.0 345.243286 34000.0 363.253998 33000.0 381.264496 1200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431388 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=17-HDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ INCHIAUX=SWTYBBUBEPPYCX-VIIQGJSXSA-N PUBMED=N/A 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332.533905 5832.008789 343.227692 125541.835938 END IONS BEGIN IONS TITLE=CCMSLIB00011431394 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=2,3-dinor-15-epi-15-F2t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431394 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431394 SCANS=1 52.431099 19008.066406 53.8358 19248.193359 53.943802 19051.328125 54.148399 18477.460938 57.0345 75333.828125 62.1222 20920.78125 64.921402 21087.408203 69.0345 57498.949219 69.714104 22482.726562 71.013802 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INCHI=InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-20-19(25)16-21(28-20)18(24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19-,20+,21?/m0/s1 INCHIAUX=UCBGJOSAVMKADE-XZNDQCJYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431401 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431401 SCANS=1 54.5751 2868.034424 56.2197 2626.978027 60.429699 2882.720459 65.028297 3369.519287 71.013802 80210.070312 79.957298 3622.891846 87.215401 2852.40918 87.229599 2538.475098 88.5383 2560.520508 89.0243 12778.487305 96.960098 80484.335938 107.682098 2964.739014 111.859497 2702.902588 117.3825 2650.062744 134.037292 2737.226074 136.053101 6996.431641 148.052902 97040.726562 148.059601 5485.559082 149.060699 6408.717285 149.097702 3534.29834 157.0121 5624.289062 162.068497 2992.123535 164.084198 28113.544922 165.091599 4619.340332 173.473206 11659.785156 177.092102 144202.96875 177.128403 7575.55957 189.072906 3003.106445 190.099792 10115.325195 191.107895 6484.071289 192.115601 108278.546875 193.123398 7491.114258 201.055801 2874.785645 203.759598 3173.365723 204.115799 3118.784668 205.123398 268098.84375 217.087296 10784.318359 218.094803 27466.59375 220.146896 744506.8125 220.736099 2609.187012 221.154602 1407060.75 222.032104 2535.791016 231.175201 4408.303223 236.105301 884420.625 237.113098 7422.799316 240.644394 2770.230713 274.881012 2960.744873 293.177002 103483.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431402 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-F3t-NeuroP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(O)=O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=PHXISEYOLYYFEN-COTNDKPBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431402 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431402 SCANS=1 57.0345 81000.0 59.013802 53000.0 69.0345 89000.0 71.013802 130000.0 71.050201 100000.0 73.029404 26000.0 83.050201 88000.0 95.050201 86000.0 101.024399 1100000.0 109.065804 27000.0 115.0401 25000.0 123.081497 140000.0 137.133499 130000.0 149.097198 100000.0 193.159805 21000.0 215.180603 26000.0 219.175507 160000.0 233.191299 31000.0 241.196701 20000.0 245.191101 120000.0 255.212006 23000.0 259.207001 26000.0 273.22229 320000.0 281.227509 69000.0 289.217285 80000.0 299.238007 220000.0 317.212189 84000.0 325.217712 21000.0 335.222809 210000.0 343.227692 110000.0 361.238403 210000.0 379.248901 3300000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431403 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-HDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(O)=O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=IFRKCNPQVIJFAQ-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431403 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431403 SCANS=1 55.018799 31776.041016 57.0345 149491.125 59.013802 15108.443359 66.542503 9410.34375 67.055397 28169.039062 69.0345 45281.140625 71.050201 1096062.125 72.834 9986.525391 73.029404 28890.460938 78.997398 10828.669922 83.050201 103091.398438 89.654198 11413.266602 90.462898 9952.587891 91.055298 13155.493164 93.0709 58531.554688 95.050201 22256.03125 97.029503 91956.242188 97.065804 89223.898438 101.024399 2128561.0 105.071198 16091.654297 107.086601 62900.0625 109.065903 26882.755859 109.102303 19515.544922 110.0373 11188.805664 111.081497 20758.371094 115.040001 503419.5625 119.086601 30584.886719 121.102303 127153.429688 122.398697 10134.807617 123.081398 46075.613281 127.040001 46843.898438 131.086594 16214.248047 133.102203 502701.3125 135.117905 186773.15625 137.097305 19646.498047 145.102203 14138.461914 147.117798 39644.367188 149.097 18228.775391 149.133499 61959.128906 153.055603 16042.705078 161.133499 64671.8125 163.149307 17449.150391 167.071396 21122.644531 173.133499 164112.5625 173.471695 61641.671875 175.149094 54224.691406 187.149307 15488.615234 189.164902 49062.324219 191.153107 10225.798828 204.703506 11418.324219 215.180298 41353.0625 217.195999 21324.615234 227.180496 60621.863281 241.196198 115011.539062 243.211304 34180.316406 271.241302 11517.470703 281.227386 648926.125 299.237915 161996.9375 324.753113 9594.922852 325.217194 122773.171875 343.227814 465439.90625 END IONS BEGIN IONS TITLE=CCMSLIB00011431404 PEPMASS=341.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=4-oxo-DHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCC(O)=O)=O INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=UHNUULCIKILOHW-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431404 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431404 SCANS=1 51.1642 9886.208984 55.018799 14011.492188 57.034401 44335.210938 65.039597 22354.384766 65.603203 9666.556641 67.055199 28127.673828 69.0345 333845.75 71.050102 250413.34375 81.0345 25684.847656 83.050102 31749.363281 91.055397 12133.772461 93.0345 16298.057617 93.070801 115630.796875 95.050102 103354.984375 95.086502 16971.337891 97.029404 35404.144531 97.065804 145996.921875 99.008698 42511.1875 102.323502 9806.021484 105.070999 20658.599609 107.050201 18583.039062 107.086502 119358.476562 109.065804 98726.75 109.102303 9497.020508 109.299004 8420.449219 109.985497 8894.736328 113.0243 20764.332031 115.040001 364683.96875 119.0867 19765.748047 121.065903 23456.335938 121.102203 172691.171875 123.081398 85986.65625 127.039902 18251.677734 133.066101 11784.823242 133.102203 79006.671875 134.073502 19753.501953 135.045105 9271.453125 135.081497 39107.476562 135.117798 171174.09375 137.097107 40362.628906 139.039902 25150.914062 141.055496 23237.257812 145.066101 13267.34668 147.081406 79209.859375 147.117798 92496.828125 147.966293 8188.910645 149.097107 187562.671875 149.133408 38797.929688 151.113297 12395.139648 153.055893 33748.839844 161.097107 22972.503906 161.133499 94908.78125 163.1129 20197.136719 165.055496 9658.337891 167.071503 15358.035156 171.117798 12184.230469 173.133499 75638.835938 173.467407 18603.529297 173.476196 44780.71875 175.112701 18087.388672 175.149002 39506.480469 187.112396 9683.310547 187.140594 9918.259766 187.1492 146061.421875 188.120407 10712.601562 189.128494 21891.115234 189.164902 78696.78125 193.087204 10498.226562 194.4543 10749.946289 201.164795 55986.316406 202.951202 8395.178711 213.164902 107599.40625 214.581894 9287.438477 215.180496 146458.578125 215.449295 8567.079102 217.159805 10804.828125 227.145096 8862.373047 241.196198 173219.9375 269.082794 10009.611328 269.191895 10609.236328 279.211792 73292.375 295.205902 9458.297852 297.222504 365245.28125 303.799988 9486.706055 323.201599 20073.011719 341.212311 186751.75 END IONS BEGIN IONS TITLE=CCMSLIB00011431405 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5,6-DiHETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H]([C@@H](CCCC(O)=O)O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-/t18-,19-/m1/s1 INCHIAUX=VPXVODYVPILPRC-ZGATWMQVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431405 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431405 SCANS=1 57.0345 58000.0 58.005901 51000.0 59.013802 530000.0 69.034599 23000.0 71.013802 570000.0 71.050201 260000.0 73.029404 450000.0 81.0345 37000.0 83.050102 81000.0 85.029404 38000.0 87.045097 32000.0 99.045097 290000.0 101.060699 330000.0 115.040001 170000.0 115.076401 22000.0 121.102203 55000.0 127.0401 60000.0 129.055695 44000.0 135.117996 51000.0 145.050598 1300000.0 173.466003 21000.0 189.164795 210000.0 201.164505 31000.0 217.159805 27000.0 255.2117 56000.0 273.221802 25000.0 299.201385 55000.0 317.212189 530000.0 335.222809 1900000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431406 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-F2c-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@H](/C=C/C(O)CCCC(O)=O)[C@H](C/C=C\CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-DCOIXEBESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431406 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431406 SCANS=1 59.013802 160000.0 71.013802 44000.0 115.040001 460000.0 153.128403 24000.0 175.1492 21000.0 193.159805 61000.0 201.164902 41000.0 219.1754 78000.0 247.206604 78000.0 255.211899 31000.0 263.201599 41000.0 273.22229 64000.0 291.196594 77000.0 299.201813 29000.0 309.207092 130000.0 317.212097 80000.0 335.222809 130000.0 353.233307 1200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431407 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-HEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(CCCC(O)=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14- INCHIAUX=FTAGQROYQYQRHF-VETVSMCYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431407 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431407 SCANS=1 57.034401 250000.0 59.013699 1100000.0 59.015499 31000.0 71.013702 90000.0 85.065598 20000.0 93.0709 77000.0 107.086899 20000.0 115.039902 1900000.0 119.086502 63000.0 121.102097 170000.0 129.055603 84000.0 133.102295 28000.0 135.117798 38000.0 147.117798 34000.0 149.133499 93000.0 163.1492 38000.0 201.164902 380000.0 255.211899 750000.0 299.201813 330000.0 317.212402 270000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431408 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=5-epi-5-F2t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)CCCC(O)=O)[C@@H](C/C=C\CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-VOMLHDSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431408 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431408 SCANS=1 52.109402 27624.675781 54.195599 28555.851562 57.0345 124037.265625 59.013802 1390703.0 69.0345 101770.429688 71.013802 591905.8125 71.050201 30617.259766 72.310303 25229.259766 72.312599 29548.419922 74.272499 29105.367188 83.050201 138770.40625 84.077103 24735.140625 85.065697 41441.695312 90.696404 25220.048828 95.050102 32126.470703 96.959999 62568.226562 97.065697 40443.988281 108.058296 54930.914062 109.065804 99144.046875 111.081398 26679.919922 113.1306 30861.044922 115.040001 3054111.25 119.050201 58164.746094 121.065903 90325.757812 122.500397 29999.154297 123.936996 27031.814453 127.112701 33979.851562 129.055695 91281.304688 134.073502 40627.859375 137.097305 52335.515625 147.081604 47942.140625 147.117996 33323.691406 149.133698 33314.203125 151.112701 49423.550781 152.2892 26841.570312 153.128403 152590.59375 155.144104 61214.25 162.105103 52440.703125 163.1129 29690.578125 163.1492 41751.269531 167.143997 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SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)CCCC(O)=O)[C@@H](C/C=C\CCCCC)[C@H](O)C1 INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-VOMLHDSDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431409 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431409 SCANS=1 57.0345 107416.65625 59.013802 1161731.875 69.034599 49216.824219 71.013802 490892.4375 71.050301 31234.628906 75.216904 23791.644531 76.0541 25578.759766 81.669403 22853.601562 82.503098 24360.152344 83.050201 92853.054688 85.065903 36200.859375 85.858803 27401.519531 87.045097 35351.449219 87.339897 25436.617188 95.050201 27611.140625 96.959999 73618.695312 106.042603 36637.867188 108.057999 47335.472656 109.065903 77954.109375 110.607201 30079.533203 111.081596 42850.789062 115.040001 2896736.25 116.300301 23484.537109 117.075897 25090.021484 119.050301 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141.055695 1200000.0 145.102295 53000.0 147.117905 160000.0 149.097198 22000.0 149.133408 70000.0 159.117706 29000.0 161.133499 70000.0 163.149094 47000.0 173.133499 89000.0 173.475998 42000.0 175.149307 95000.0 183.102905 25000.0 189.164993 100000.0 201.164902 760000.0 203.180405 22000.0 227.180496 290000.0 230.167603 27000.0 245.191101 76000.0 253.196701 21000.0 281.227386 1200000.0 299.23819 92000.0 325.217194 230000.0 343.227814 450000.0 343.251892 27000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431416 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-15R-Iso-Prostaglandin-F2alpha [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(O)=O)O)O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,18+,19-/m1/s1 INCHIAUX=PXGPLTODNUVGFL-PGWUFSIFSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431416 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431416 SCANS=1 56.153198 24000.0 59.013802 170000.0 69.0345 60000.0 71.013802 130000.0 71.050301 29000.0 74.903297 21000.0 81.286903 22000.0 83.050102 160000.0 91.055397 22000.0 95.050201 30000.0 97.065903 34000.0 98.0364 22000.0 99.081497 37000.0 100.421097 22000.0 109.065804 41000.0 111.081497 120000.0 111.748703 22000.0 113.097099 84000.0 119.0504 30000.0 119.0868 43000.0 123.081299 27000.0 137.097 66000.0 139.113007 20000.0 147.117493 44000.0 155.934204 22000.0 163.113007 50000.0 165.128494 300000.0 171.102707 190000.0 173.133606 95000.0 173.425995 25000.0 181.123505 95000.0 191.107697 40000.0 191.144104 52000.0 193.123398 490000.0 193.159805 250000.0 201.1651 30000.0 209.118301 160000.0 211.170303 32000.0 217.123505 86000.0 219.1754 91000.0 221.118301 38000.0 229.195801 71000.0 235.133896 75000.0 243.828293 23000.0 245.191803 28000.0 247.206604 260000.0 255.211502 83000.0 260.201996 23000.0 263.201508 160000.0 273.186096 28000.0 273.222198 140000.0 280.646515 22000.0 281.212006 40000.0 291.196594 270000.0 299.201599 130000.0 309.207092 400000.0 317.212311 92000.0 335.223389 110000.0 353.233307 6000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431417 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8,9-DiHETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C[C@H]([C@@H](C/C=C\CCCC(O)=O)O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10-/t18-,19-/m1/s1 INCHIAUX=NXFSSCYFERVGJQ-DRLKDTPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431417 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431417 SCANS=1 57.0345 22000.0 58.005901 130000.0 59.013802 290000.0 69.0345 150000.0 71.013802 45000.0 73.029404 720000.0 81.0345 30000.0 83.050201 51000.0 95.050201 34000.0 99.045197 21000.0 109.065903 150000.0 111.045097 94000.0 111.081497 490000.0 113.097198 70000.0 121.065903 83000.0 121.102203 90000.0 123.081497 420000.0 127.076401 1800000.0 135.117706 38000.0 137.060593 20000.0 139.076401 140000.0 141.092102 410000.0 149.133606 370000.0 155.071396 410000.0 157.087006 190000.0 161.133698 66000.0 167.071304 140000.0 177.128998 24000.0 179.143997 39000.0 185.081894 1100000.0 189.128296 37000.0 190.136398 61000.0 201.164703 21000.0 207.138794 32000.0 255.211807 170000.0 273.22229 56000.0 299.201813 110000.0 317.212189 490000.0 335.222809 2900000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431418 PEPMASS=319.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8,9-EET [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 INCHIAUX=DBWQSCSXHFNTMO-ZZMPYBMWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431418 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431418 SCANS=1 59.013599 50000.0 69.034401 100000.0 123.081398 26000.0 127.076302 57000.0 155.071304 28000.0 167.071396 30000.0 257.227509 29000.0 301.217285 23000.0 319.22821 76000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431419 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8,9-EpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10-/t18-,19+/m1/s1 INCHIAUX=YKIOHMXLFWMWKD-SROXAULOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431419 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431419 SCANS=1 59.013599 89000.0 69.034401 230000.0 121.065697 51000.0 121.102097 22000.0 123.081398 57000.0 127.076302 130000.0 135.117798 23000.0 149.133408 59000.0 155.071198 57000.0 161.133499 39000.0 167.071304 47000.0 255.212006 47000.0 317.212585 58000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431420 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-HEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCC(O)=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ INCHIAUX=WLOUCHKFBGGNEB-GXIKJMEPSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431420 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431420 SCANS=1 57.034401 29000.0 59.013699 130000.0 83.050102 26000.0 107.086601 27000.0 109.065804 110000.0 111.044899 21000.0 111.081398 160000.0 119.050102 30000.0 121.065804 200000.0 121.102097 40000.0 125.097099 21000.0 127.076401 500000.0 133.102295 30000.0 135.117798 49000.0 137.060699 47000.0 147.117996 31000.0 149.133499 65000.0 155.071304 1300000.0 161.133499 790000.0 163.149094 57000.0 167.107697 27000.0 190.136307 76000.0 201.164902 150000.0 255.211899 710000.0 273.222687 60000.0 299.201904 350000.0 317.212494 390000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431421 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-Iso-Prostaglandin-A1 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1[C@H]([C@H](C=C1)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-DRSVPBQLSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431421 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431421 SCANS=1 57.0345 26000.0 109.065804 24000.0 113.097099 78000.0 163.112793 23000.0 177.128403 22000.0 191.144104 42000.0 209.118301 52000.0 219.175201 21000.0 221.118301 56000.0 223.134003 25000.0 235.133896 190000.0 273.222412 97000.0 317.212097 360000.0 335.222595 74000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431422 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-Iso-Prostaglandin-E1 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O=C1[C@H]([C@H]([C@@H](C1)O)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-JCPCGATGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431422 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431422 SCANS=1 53.651299 33000.0 53.883099 25000.0 57.0345 200000.0 59.013802 190000.0 65.179199 29000.0 65.838097 28000.0 67.055397 34000.0 72.602501 27000.0 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71.013802 32000.0 83.050201 62000.0 110.0373 29000.0 111.081398 50000.0 137.097198 23000.0 163.112793 21000.0 165.128403 53000.0 171.102707 54000.0 173.133499 20000.0 175.1129 40000.0 181.123398 47000.0 191.107803 56000.0 191.144104 58000.0 193.123398 85000.0 209.118301 60000.0 217.123199 30000.0 219.102707 100000.0 227.180298 23000.0 235.134003 35000.0 238.120895 30000.0 245.118607 26000.0 245.190994 76000.0 253.196198 33000.0 261.185913 21000.0 271.206696 27000.0 289.180908 37000.0 297.186188 22000.0 307.191406 120000.0 315.196503 22000.0 333.207092 49000.0 351.217712 1400000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431424 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-epi-8-F3t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@@H]1[C@@H](/C=C/[C@H](O)C/C=C\CCCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=KNYRCWXIALLYKC-VFLINEEXSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431424 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431424 SCANS=1 54.140099 29827.927734 57.0345 47664.195312 59.013699 231357.859375 69.277397 28832.681641 71.013802 158007.3125 76.852402 32913.839844 80.562202 31336.029297 83.050201 56304.003906 91.055298 33193.945312 93.034599 76324.0 107.492897 31261.023438 109.065804 458186.78125 110.037201 2101475.5 111.044998 55092.472656 111.081398 695996.9375 113.097298 35245.214844 118.651604 31390.294922 118.904701 29878.248047 119.050301 34707.042969 119.086403 37453.613281 121.065697 31333.167969 121.102097 53957.40625 123.081497 234442.0 125.097099 49193.898438 127.076302 4003654.5 130.491104 34972.296875 133.102203 292129.625 135.117798 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END IONS BEGIN IONS TITLE=CCMSLIB00011431425 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-F3t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CCCC(O)=O)[C@@H](C/C=C\CC)[C@H](O)C1 INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431425 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431425 SCANS=1 51.826302 34258.738281 56.448601 28572.285156 57.0345 57022.636719 59.013802 329950.0 67.055496 35770.894531 69.0345 58364.546875 71.013802 227183.65625 72.872002 35123.492188 83.050102 89460.492188 92.5457 31123.992188 93.034599 69695.734375 95.050201 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INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431426 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431426 SCANS=1 51.8731 9681.526367 56.741901 10620.644531 67.055298 25128.201172 69.0345 11729.820312 81.0709 27720.751953 82.993896 10732.543945 91.055298 69884.101562 93.0345 23786.746094 93.070801 17327.646484 93.993698 9532.230469 95.086601 27272.412109 95.791901 10824.744141 103.7183 10800.176758 107.050201 41281.617188 107.0867 42792.25 109.065804 1474024.625 109.102203 98151.09375 114.106796 10709.539062 121.102303 35877.628906 125.097198 12740.470703 133.102203 17494.617188 135.117905 667965.5 147.117798 29330.009766 149.133408 15467.242188 161.133698 30062.744141 161.830505 10174.938477 168.047806 10036.975586 172.666397 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123.081497 340000.0 124.052803 22000.0 135.081497 470000.0 149.097198 88000.0 153.092102 40000.0 171.1026 310000.0 185.118301 180000.0 197.118301 42000.0 245.190994 100000.0 289.180786 1300000.0 307.191498 280000.0 325.201996 33000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431429 PEPMASS=317.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9-HEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\CC(/C=C/C=C/CCCC(O)=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9+,13-10-,17-14+ INCHIAUX=OXOPDAZWPWFJEW-JRBJIINCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431429 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431429 SCANS=1 57.0345 24000.0 59.013699 330000.0 69.0345 730000.0 95.050201 22000.0 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123.081398 38000.0 131.050293 26000.0 132.058105 21000.0 135.081497 140000.0 137.097107 54000.0 145.065796 39000.0 158.073502 24000.0 159.081497 61000.0 160.089493 21000.0 161.097107 77000.0 163.112793 150000.0 171.081604 20000.0 171.117798 25000.0 172.089294 28000.0 173.097198 49000.0 174.104996 64000.0 175.112793 400000.0 183.102707 22000.0 187.113007 53000.0 189.128494 1100000.0 191.144196 110000.0 203.144196 28000.0 204.115601 91000.0 206.131393 65000.0 207.102707 130000.0 217.123505 37000.0 217.159805 160000.0 219.102798 39000.0 221.1185 29000.0 233.1185 110000.0 235.134003 260000.0 243.175797 28000.0 269.191498 27000.0 271.206909 2100000.0 289.21759 46000.0 315.196808 670000.0 333.207397 840000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431435 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-15-epi-15-F2t-IsoP [M-H]- PI=J.M.Galano 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210000.0 191.108002 52000.0 191.144196 110000.0 193.123398 930000.0 193.159805 300000.0 201.164902 27000.0 209.118301 250000.0 211.134506 27000.0 211.169998 39000.0 217.123505 110000.0 217.196503 21000.0 219.175598 120000.0 221.118301 44000.0 229.196106 120000.0 235.134094 170000.0 245.191299 28000.0 247.206802 490000.0 253.144501 28000.0 255.211807 94000.0 263.201691 170000.0 265.217712 38000.0 273.186188 53000.0 273.222595 160000.0 281.212402 50000.0 291.196686 450000.0 299.201904 95000.0 309.207306 1200000.0 317.212311 240000.0 335.223114 350000.0 353.233612 6000000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431436 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-16(RS)-13-epi-ST-D14-9-PhytoF [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@]([H])([C@@H](O)/C=C/C(O)CC)O[C@@]1(CCCCCCCC(O)=O)[H] INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=XSSRKBRTVPNAMX-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431436 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431436 SCANS=1 57.0345 45000.0 83.050201 24000.0 87.045097 92000.0 123.081497 35000.0 125.097198 37000.0 127.112801 51000.0 155.107803 21000.0 171.102707 86000.0 185.118301 25000.0 201.113297 190000.0 255.1604 24000.0 325.202087 24000.0 343.212494 1200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431437 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-16(RS)-9-epi-ST-D14-10-PhytoF [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1C[C@]([H])([C@@H](O)CCCCCCCC(O)=O)O[C@@]1(/C=C/C(O)CC)[H] INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=ABMOBHDJIUJCNP-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431437 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431437 SCANS=1 57.0345 45000.0 83.050201 24000.0 87.045097 92000.0 123.081497 35000.0 125.097198 37000.0 127.112801 51000.0 155.107803 21000.0 171.102707 86000.0 185.118301 25000.0 237.149597 120000.0 255.1604 24000.0 325.202087 24000.0 343.212494 1200000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431438 PEPMASS=327.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-2,3-dinor-5,6-dihydro-15-F2t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCC(O)=O)[C@H](O)C[C@@H]1O 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309.207306 280000.0 327.217896 3700000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431439 PEPMASS=381.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=ent-7(RS)-7-F2t-dihomo-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@H]1[C@H](/C=C/C(O)CCCCCC(O)=O)[C@H](C/C=C\CCCCC)[C@@H](O)C1 INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431439 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431439 SCANS=1 57.0345 24000.0 59.013802 160000.0 69.034599 36000.0 71.013802 170000.0 83.050201 200000.0 85.065903 110000.0 88.167 20000.0 95.050301 53000.0 97.065804 240000.0 99.081497 77000.0 107.086502 36000.0 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199.133804 111378.648438 200.105194 45667.46875 205.160095 74516.828125 209.118393 307926.3125 211.134003 138848.796875 219.139008 69239.65625 221.118301 48473.371094 221.154404 51516.859375 223.134003 187119.46875 225.113602 32585.044922 229.144196 85215.71875 235.133896 229858.078125 237.149597 2505808.5 245.191101 53857.164062 247.133698 35586.464844 249.149399 165425.125 253.144897 63107.480469 255.160202 667327.625 256.756714 29550.560547 267.160187 54647.75 289.181396 127070.5 298.884705 32272.09375 307.191193 53668.714844 325.202087 298045.875 343.212585 17863914.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431441 PEPMASS=297.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=Hexanor-4(RS)-4-F4t-NeuroP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Sanchez SMILES=O[C@H]1[C@H](C/C=C\CC)[C@H](/C=C/C(O)CCC(O)=O)[C@@H](O)C1 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USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431448 SCANS=1 59.013699 470000.0 69.0345 300000.0 91.055298 21000.0 93.0345 75000.0 95.050102 100000.0 97.065804 210000.0 106.042297 120000.0 107.050301 44000.0 109.065804 56000.0 111.081497 81000.0 113.060799 58000.0 117.070801 100000.0 119.050201 300000.0 121.065804 1900000.0 121.102203 57000.0 133.065796 88000.0 134.073807 27000.0 135.081497 770000.0 137.097107 87000.0 141.055695 2400000.0 145.065903 110000.0 159.118103 48000.0 163.076401 87000.0 164.084198 270000.0 171.118103 67000.0 173.476593 27000.0 175.076401 22000.0 186.104996 56000.0 189.128494 95000.0 197.133698 26000.0 215.144104 1600000.0 233.154694 850000.0 277.144287 48000.0 295.206512 23000.0 375.217712 340000.0 END IONS BEGIN IONS TITLE=CCMSLIB00011431449 PEPMASS=375.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=Resolvin-D2 [M-H]- 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END IONS BEGIN IONS TITLE=CCMSLIB00011431453 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=Thromboxane-B2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=O[C@@H]1[C@@H]([C@H](OC(C1)O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=XNRNNGPBEPRNAR-JQBLCGNGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431453 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431453 SCANS=1 59.013699 79000.0 69.0345 260000.0 95.050102 22000.0 109.065804 22000.0 123.081398 32000.0 125.060799 20000.0 125.097099 620000.0 141.091995 180000.0 149.097107 21000.0 151.076401 160000.0 151.112793 260000.0 159.081604 21000.0 163.1129 35000.0 167.107803 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347.023804 8556.108398 367.212402 20269.558594 END IONS BEGIN IONS TITLE=CCMSLIB00011431455 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGH1 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2OO[C@@H](C2)[C@H]1CCCCCCC(O)=O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=NTAYABHEVAQSJS-PUCCXBQTSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431455 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00011431455 SCANS=1 57.0345 130146.960938 59.013802 133212.265625 67.055199 34184.03125 80.026703 19581.111328 81.0345 34444.378906 83.050102 68293.953125 83.649696 12533.632812 93.034698 20251.458984 95.050102 87476.359375 97.066002 25644.974609 106.042397 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26427.919922 207.102097 21946.152344 209.118301 267477.875 215.143707 28850.322266 216.151398 16765.199219 217.123398 60343.410156 217.158707 14904.501953 219.1754 250887.0625 221.118301 326296.84375 223.133896 402400.34375 231.174896 18188.496094 235.133896 2677127.0 245.190903 75019.867188 251.5811 17938.798828 255.211899 59835.277344 271.20639 39200.976562 273.22229 1252829.25 275.201508 68974.304688 289.217285 15864.111328 299.201508 54200.835938 317.212097 5775480.5 335.222687 842118.3125 353.234009 40580.3125 END IONS BEGIN IONS TITLE=CCMSLIB00011431456 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=PGH2 [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=C(/C=C\CCCC(O)=O)[C@@H]1[C@@H](/C=C/[C@H](CCCCC)O)[C@]2(C[C@@]1(OO2)[H])[H] 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3168.996582 159.117996 29857.402344 161.096893 3950.845459 163.076202 2735.12085 163.113098 9218.56543 165.091995 7506.466309 166.099899 49521.457031 168.635101 2807.856201 173.133499 8871.620117 175.112595 11421.610352 175.149796 3663.319092 177.091995 6253.016113 177.128601 6391.875 179.144302 4493.13623 181.087097 9354.505859 183.102798 4969.508301 185.133698 6017.938477 187.113602 3022.976807 187.149094 5707.855957 188.120605 24144.724609 189.128494 10681.264648 191.1082 3289.806885 191.144806 3735.836182 193.123398 178573.765625 199.149307 3815.988281 201.1651 8751.073242 203.143997 5541.369141 204.550003 2600.674561 205.123199 4363.000488 206.131195 74140.335938 221.1185 8089.103516 223.134094 20912.818359 227.180496 8624.963867 233.154099 4935.379395 237.149994 3765.494629 239.180496 15402.74707 241.195602 3202.246094 243.175598 7197.639648 245.1548 9305.81543 247.134201 6015.562012 252.263901 3262.167236 257.191406 12633.080078 261.149292 6186.505371 273.185486 4147.667969 279.211914 15591.954102 283.1698 4966.080566 287.165009 9652.040039 297.222412 22907.025391 301.181091 6031.332031 313.571106 5909.533691 315.232697 10337.929688 323.200897 14929.254883 341.212189 27636.580078 359.222687 93463.789062 END IONS BEGIN IONS TITLE=CCMSLIB00012060171 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-HpDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C=C/C(OO)C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15- INCHIAUX=YBZVZSNFGOPPCL-PMYRRKJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060171 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060171 SCANS=1 54.015301 2739.308105 55.550098 2873.353516 57.034401 27483.597656 59.013699 33626.257812 65.039497 3473.283936 67.055199 3609.435791 69.034599 6443.716797 70.582199 3050.53833 71.013802 5750.615234 74.469597 2928.792969 80.026703 3435.299805 81.0345 4131.921875 83.050102 14506.671875 91.938004 2877.188721 93.0345 10644.735352 95.050102 10599.518555 95.176598 3038.305664 97.065697 4193.368652 106.042297 22002.568359 107.050102 11146.898438 107.086502 13139.4375 109.065697 7843.412109 113.825104 3310.397705 119.050003 7537.457031 119.0867 3496.857178 121.065903 6300.899902 121.102203 17832.435547 127.949303 2820.496582 132.058197 2802.36377 133.065903 7930.312988 133.102203 18865.492188 135.081406 36569.351562 135.117905 8623.304688 137.097107 10712.500977 142.233795 2532.610596 143.050095 4200.547852 145.065704 3387.894531 145.102493 3586.245117 147.081406 5613.126465 147.117905 22385.757812 149.097 5508.362793 149.133499 3675.9729 151.112701 15293.663086 153.092102 19096.023438 154.801407 3157.581055 159.081696 4841.157227 159.117905 28016.189453 160.0896 4050.487793 161.097504 3446.557861 161.133499 143873.78125 163.148804 3529.166992 169.821503 2831.534424 173.097305 4417.543945 175.112701 7701.432617 177.128296 11696.029297 181.087494 6595.134766 185.019608 2782.886475 185.097198 3385.617188 187.1129 10218.658203 188.120697 22049.945312 189.128403 8998.832031 201.128799 5838.131836 203.144104 8976.518555 221.118607 3288.80127 225.164398 3855.111816 229.160202 3335.858887 243.175201 10682.740234 279.211792 7474.489746 281.227386 14239.235352 297.222504 20732.111328 314.462189 3605.804199 325.216797 3790.140869 341.212708 5521.855469 359.222595 4646.034668 END IONS BEGIN IONS TITLE=CCMSLIB00012060172 PEPMASS=341.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=10-oxo-DHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\C=C/C(C/C=C\C/C=C\CCC(O)=O)=O INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15- INCHIAUX=VWBANNPAXJFNSF-PMYRRKJZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060172 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060172 SCANS=1 50.944 2628.452881 57.034401 13713.507812 59.013699 17535.1875 61.4333 2777.952148 68.007301 2541.288818 81.0345 3997.695801 83.050102 9613.152344 93.034401 3740.345215 95.050201 6125.986328 98.337898 2699.591797 106.042503 5786.542969 107.086601 15421.59668 108.215103 2722.362793 109.065498 3479.415283 118.949097 2663.166016 119.0504 5515.274414 121.065903 3684.205322 121.102097 10836.828125 126.776497 2852.009277 132.465393 2522.653564 133.065796 6092.862793 133.102203 15066.745117 135.081406 18897.40625 135.117798 9174.780273 137.097198 4794.938965 145.101807 2658.565186 147.117798 7204.957031 149.097397 4190.479492 151.112793 25450.056641 157.065796 2713.821045 159.081894 4533.007812 159.117905 18238.689453 161.097794 3827.02002 161.133499 115869.429688 163.149307 5279.74707 174.082703 3144.250488 175.113098 4139.761719 177.128296 8568.907227 187.1129 5377.162109 188.120605 9227.09668 195.102493 6372.188477 201.128799 5286.662598 203.144196 14440.602539 205.159805 7041.222656 213.128006 2884.195557 229.1604 4258.733887 243.1754 13999.223633 259.056885 3067.706787 269.191498 3620.234619 275.096985 2655.182861 279.212708 5060.168457 297.222504 128343.59375 323.201385 6534.231445 341.212585 85170.554688 END IONS BEGIN IONS TITLE=CCMSLIB00012060173 PEPMASS=333.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11,18-DiHEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCC(O)/C=C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-10-8-9-12-16-19(22)15-11-6-4-3-5-7-13-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,9-8-,11-6-,14-10+,16-12+ INCHIAUX=RWHZIKMTLJOOEH-UGKOSZQGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060173 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060173 SCANS=1 50.187599 5280.04541 50.520401 7312.471191 57.033199 7778.224609 57.0345 80222.429688 57.960701 6161.172852 59.013802 478553.0625 65.039597 15690.982422 67.055199 9571.768555 69.0327 7851.747559 69.0345 97182.960938 71.011803 11286.170898 71.013802 148525.890625 71.0485 6972.802734 71.050201 77485.328125 74.507103 5943.617188 77.584198 6992.233887 78.980698 6085.026367 81.071198 6912.495117 83.050201 33500.335938 85.065903 8826.405273 91.055397 12426.165039 93.0345 42446.59375 93.070999 12943.399414 95.050102 38092.136719 97.065804 35807.25 101.024597 12141.991211 107.050201 15980.111328 107.086601 30767.291016 109.065804 82171.6875 111.045197 29954.994141 111.081398 32684.28125 113.0243 20700.505859 115.040001 35083.070312 119.050301 9597.271484 119.086601 54001.746094 121.065903 32684.408203 121.102203 28420.669922 123.045097 7591.814941 123.081497 103743.304688 127.076401 61798.53125 129.002899 7066.544434 129.055695 28263.0 132.426407 5927.779297 133.065704 8080.950684 133.102203 36681.757812 135.081497 33566.066406 135.117798 8632.942383 137.060593 11184.37793 137.097107 28495.191406 137.957901 5591.841797 141.055695 22548.548828 142.063507 10760.899414 147.081497 43670.210938 147.117996 54194.726562 148.089401 10967.555664 149.097107 31667.195312 151.112793 76245.515625 152.3508 5698.579102 153.055695 29089.746094 155.064804 11739.150391 155.071396 155752.46875 158.548203 5802.890137 159.081802 5962.104492 159.110397 6021.05127 159.117905 159062.125 161.097107 48964.203125 161.133698 29417.019531 163.112793 15061.430664 165.091599 8912.762695 166.099899 72588.828125 167.071304 40091.421875 167.107803 308890.375 167.115906 12770.576172 168.079102 10654.100586 169.087601 7546.790039 173.133698 18863.414062 175.113098 10084.102539 177.0923 29408.853516 177.128098 15620.907227 179.071396 32152.535156 181.087006 74288.835938 188.120895 21090.046875 191.144104 9390.265625 195.091904 6395.681641 195.102707 375836.75 197.192902 6330.348145 199.149704 13158.414062 200.5448 6455.572266 201.1651 44702.175781 205.087097 35607.441406 206.094803 9301.060547 206.131302 76844.898438 213.164795 72430.757812 215.180405 7252.366211 217.160004 10851.699219 231.175507 14779.214844 243.174805 12724.084961 245.190506 7918.09375 253.196198 93028.414062 257.154388 14525.807617 261.14859 10423.509766 261.186096 7349.960938 271.206787 87835.226562 275.1651 30561.587891 289.219086 8747.010742 297.185913 17584.230469 298.9935 6338.084473 315.196503 150968.84375 333.207092 447216.59375 333.231201 7177.458984 END IONS BEGIN IONS TITLE=CCMSLIB00012060174 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-F3t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=OC(C/C=C/C/C=C/CCCC(O)=O)/C=C/C1C(CC)C(O)CC1O INCHI=InChI=1S/C20H32O5/c1-2-16-17(19(23)14-18(16)22)13-12-15(21)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3+,8-6+,13-12+ INCHIAUX=PCBOSULUBLQWFE-OUTJZQSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060174 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060174 SCANS=1 52.5201 3829.692871 54.7108 4070.953857 54.939499 3793.040771 55.689602 3553.179443 57.0345 11303.458008 59.013802 46688.222656 69.0345 14098.5625 71.013802 18284.039062 71.050201 20268.652344 78.370003 4037.475342 79.945702 4312.510742 81.0345 5962.072266 83.050201 50335.570312 85.065804 10333.681641 89.363197 3441.408447 93.0345 10078.944336 93.070999 8623.536133 94.466202 3519.788574 95.050003 5343.608398 97.065903 18109.996094 100.051003 3864.057861 105.070702 3826.095459 106.042297 7095.821289 107.050102 4278.181152 107.086403 5540.833008 109.065804 22023.697266 110.0373 53064.777344 111.081398 38406.695312 113.457901 3571.548584 115.040398 3747.09082 115.203102 4838.638184 119.049896 4175.034668 119.086502 30108.386719 121.065804 59354.527344 121.102097 5684.658691 123.044899 3896.13208 123.081497 19752.244141 125.060997 4976.555176 125.097 9856.296875 127.076401 20020.21875 131.0867 5019.15332 134.073807 3609.025635 135.081604 9958.123047 136.052505 4415.518555 137.097198 20713.542969 138.068604 6098.459473 139.076401 149806.375 139.082504 8325.146484 147.081497 10364.512695 147.118195 6009.912109 149.097107 33115.859375 151.112793 9029.148438 153.0923 5783.109375 155.071198 6386.03125 159.117798 4225.672363 161.097305 4930.525391 163.1129 8052.483887 165.091995 26298.101562 165.128296 7985.532715 166.663895 3917.858154 167.107697 351270.25 169.087097 7781.075684 171.1026 11725.31543 173.097397 4973.120117 173.133606 7911.128418 175.112793 12849.00293 177.091904 5417.415527 177.128601 5172.32959 179.107605 7279.583008 181.123306 11416.317383 183.957199 3664.709229 191.107697 12544.90625 191.144104 16418.75 193.123505 21674.289062 195.102203 9696.893555 205.159698 7021.972656 209.118301 13934.426758 211.133804 9015.219727 213.165695 4285.76416 217.123505 8737.075195 219.102997 17123.525391 221.118393 8044.037109 227.001099 4461.208496 227.180298 5849.364746 227.200394 3859.26001 233.154602 4573.275879 235.134003 10921.259766 238.120895 5224.037109 245.118301 4034.463867 245.191101 29132.923828 249.149597 8902.289062 253.196396 14477.027344 261.186188 14975.175781 271.170593 13008.720703 271.206207 17110.798828 275.164795 5551.255371 279.197815 5536.152344 289.180786 39347.90625 293.896088 3664.026855 297.185486 14818.916016 307.191406 50604.238281 315.196594 30973.216797 333.207001 40211.804688 351.21759 869007.3125 END IONS BEGIN IONS TITLE=CCMSLIB00012060175 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-HpDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\CC(OO)/C=C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-7-9-12-15-18-21(26-25)19-16-13-10-8-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=HSHRTZVKQSPCGR-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060175 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060175 SCANS=1 55.778301 2453.446533 57.034401 29951.433594 59.013699 33824.886719 62.792702 2791.999023 65.039597 5516.48584 66.1567 2942.738037 67.018799 6645.570801 67.055099 20359.861328 69.034401 17666.150391 71.8946 2778.980713 74.275803 2958.837158 76.322701 2554.923096 80.026604 5426.575195 81.0345 5734.563477 83.0476 2457.04126 83.050003 40541.761719 91.054901 5659.229492 93.034401 25143.445312 93.070801 6453.258301 95.050003 45275.714844 95.053497 2118.329834 97.065697 3691.45874 106.042198 9164.175781 107.086601 3340.615234 109.065697 20674.0625 117.070801 3756.73999 119.050102 9725.555664 119.086304 14610.891602 120.0578 2910.104492 121.065598 8427.114258 121.097603 3580.832275 121.102097 56350.671875 123.081497 3057.556641 128.335403 2567.741699 133.066101 5990.571289 135.081406 30584.300781 135.117905 5964.000977 137.097305 6045.015625 145.065994 5457.374023 145.102203 5628.177734 145.411896 2666.850098 146.073898 2761.087402 147.081299 19195.625 147.117798 34837.695312 148.089203 3861.06665 149.060593 3235.311523 149.097107 15380.452148 149.133499 19539.128906 159.118195 3417.275146 161.097504 3083.414795 161.133499 11680.439453 163.1129 8574.482422 165.478195 2974.13501 171.118103 5751.308594 173.097397 4130.658203 175.112701 10832.958008 177.127899 3247.703369 181.086594 3325.128662 183.296402 3339.946289 189.128403 24160.386719 191.144394 8951.625977 193.087097 2890.839844 197.350601 2613.692627 201.129105 4223.660156 217.1595 5463.709961 243.175507 83604.789062 243.189102 5069.930664 272.947296 2914.458252 279.21051 3908.207275 297.222687 7758.465332 310.0578 2723.118164 341.212708 5521.855469 359.222595 4646.034668 END IONS BEGIN IONS TITLE=CCMSLIB00012060176 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-HpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C=C\C(OO)C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+ INCHIAUX=PCGWZQXAGFGRTQ-RLZWZWKOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060176 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060176 SCANS=1 50.949001 2755.735596 52.820202 2363.146973 54.6465 2488.845947 57.034401 28575.671875 58.705502 2742.418457 59.013699 50996.039062 65.039597 4439.614258 65.247299 3240.193604 67.018799 4888.130371 67.055298 4723.231445 69.0345 6099.943359 71.013901 6602.580078 77.7584 2520.949951 78.326103 2518.857666 80.026703 6620.73584 81.034401 9252.551758 83.050102 28137.539062 93.034401 18655.845703 93.0709 3435.848877 95.050201 7081.390137 97.065903 4037.025146 101.801903 2662.937988 106.042297 19784.349609 107.086502 12286.583008 109.065804 5662.849121 111.081497 5306.171875 113.097099 3154.943848 119.050201 12723.124023 120.151299 2932.233398 121.066299 3359.422119 121.102097 32153.453125 123.117798 46519.0625 129.125198 2728.743652 131.086502 5773.290527 133.065994 5565.474609 135.081299 2977.840332 139.076508 4845.373047 139.113007 4152.805176 139.758804 3134.894043 147.081406 15369.636719 147.117798 5684.958008 149.097107 95006.570312 149.191299 2655.628174 149.678604 2653.385498 151.076904 2836.942871 151.112793 21256.894531 154.113693 2659.889648 161.133499 3409.875 163.112793 4746.569824 165.120697 4974.007324 165.128403 156580.046875 167.107697 74550.015625 167.144104 20848.800781 173.060501 5199.167969 175.076294 5683.574219 175.112793 8719.875 177.128403 12766.458984 191.1082 3745.361328 191.136703 3030.254639 191.144104 36508.089844 191.582993 2829.900635 193.159805 8226.726562 201.128296 6938.803223 205.160202 4309.271973 209.118301 10058.05957 211.133896 7430.024414 215.143997 10017.238281 217.159805 4330.953613 219.164505 4621.561035 219.1754 53586.9375 243.039902 2782.599121 245.190506 9154.241211 255.213593 5176.785645 257.228088 15218.607422 273.222504 87447.484375 276.513214 2836.770508 299.201385 10721.24707 317.212402 73843.828125 335.222687 10814.993164 END IONS BEGIN IONS TITLE=CCMSLIB00012060177 PEPMASS=341.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=11-oxo-DHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCC(O)=O)=O INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=CZHPZFYKSIHJHZ-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060177 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060177 SCANS=1 53.909 2696.628662 57.034401 15281.378906 59.013699 14793.175781 65.912102 2675.342529 67.018799 3901.446045 67.055199 11651.972656 71.492798 2546.250244 73.080597 2811.75415 76.051102 2342.00415 77.164101 3032.327881 78.204399 2739.281006 79.825897 2537.918213 80.026802 3658.123047 83.050102 15048.373047 93.034401 10786.227539 93.0709 4107.913574 94.049599 2557.8125 95.0867 3042.745361 96.774498 2322.058105 109.065804 10142.049805 119.050201 5152.34668 119.086899 6216.639648 121.102097 40691.511719 135.081497 16726.927734 145.066101 4741.884277 147.081299 8848.074219 147.117996 17987.638672 149.060699 4582.567871 149.097198 3036.955322 149.133499 25439.933594 151.1129 4395.072754 155.749405 2899.40918 163.1129 17843.207031 165.0923 3324.403809 175.112793 9112.592773 177.128403 3804.310059 189.128403 31359.681641 191.144196 16077.15625 193.123901 4620.204102 212.663696 3047.435059 217.159897 7589.779297 230.167496 3207.077393 243.1754 152131.078125 279.211304 3336.960693 292.962097 2659.235107 297.222595 91087.765625 323.201294 3873.299805 341.212189 42951.898438 END IONS BEGIN IONS TITLE=CCMSLIB00012060178 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-F3t-IsoP [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=OC(C/C=C/C/C=C/CC)/C=C/C1C(CCCC(O)=O)C(O)CC1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-19(17)23/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3+,7-6+,13-12+ INCHIAUX=YPSWCECHSVYDIX-KJKGOXCCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060178 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060178 SCANS=1 54.875301 3137.544922 57.034401 3297.112549 59.013802 27818.671875 69.0345 6764.832031 71.013802 8244.244141 71.050201 4215.387695 83.050201 11167.90332 91.055099 4525.961914 93.034599 5024.544434 94.9114 2591.412354 95.050201 6884.121094 97.065804 20588.083984 105.070999 6154.938965 107.050201 14600.457031 107.086502 7566.097168 109.066002 9549.581055 109.102303 6150.185547 110.0373 9533.274414 111.045197 5159.888184 111.081596 5429.610352 113.060402 3089.562256 115.039703 5039.341309 116.422096 2516.431396 117.071198 4989.23291 119.050201 4679.281738 119.0868 4020.241699 121.066101 3012.863525 121.102097 5404.894043 123.081497 15470.983398 125.097099 21049.902344 127.076401 23530.089844 129.055695 10319.818359 133.065903 15701.279297 133.102203 22336.162109 135.081604 19378.015625 137.097305 11763.308594 141.091995 5641.177734 145.065796 3409.114258 145.162704 2729.020752 147.117905 7415.717773 149.097397 7562.310059 151.076508 49369.339844 151.112793 16098.490234 153.091904 5331.505859 155.071396 13518.381836 156.895004 3528.678467 161.097198 21245.419922 163.149094 4071.80249 167.107697 5398.129395 169.087006 13001.268555 175.113403 2805.271973 177.091995 9747.364258 179.071396 86809.242188 179.107605 6663.941895 193.123306 12248.188477 195.102707 28377.775391 197.082108 4770.658691 205.087006 50738.003906 213.113495 4567.984863 241.108093 3280.898682 245.190994 15446.744141 249.150208 2735.830078 253.196503 11933.157227 261.185699 5325.287598 263.200806 2894.713379 271.171387 3577.133789 271.206909 8950.167969 289.180786 21051.417969 297.186096 8235.979492 307.191498 83381.945312 315.196686 20761.357422 333.206909 37922.675781 351.178802 6895.286133 351.21759 359056.9375 351.243011 7361.98584 END IONS BEGIN IONS TITLE=CCMSLIB00012060179 PEPMASS=333.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-HpEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C[C@H](OO)/C=C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=HDMYXONNVAOHFR-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060179 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060179 SCANS=1 50.520401 9497.885742 51.465401 6436.072754 57.034401 69403.125 57.8652 5765.722168 59.013599 104824.625 59.981499 6281.683105 61.203602 5792.563477 67.018799 8979.205078 67.055199 12512.194336 69.034401 33223.210938 71.013702 7605.835449 80.026604 11252.47168 80.178902 6070.362793 81.0345 16797.882812 83.050003 84384.671875 91.055199 13336.774414 93.034401 39613.160156 95.049896 27389.011719 97.065804 8525.307617 102.722198 5772.599609 105.070801 9044.853516 106.042198 38831.230469 107.050003 7112.18457 107.082603 6354.090332 107.086403 90709.367188 109.065804 26168.847656 109.102303 13908.078125 111.081398 13003.261719 115.749496 5996.414062 119.050003 19860.955078 119.086304 30709.929688 119.0905 6310.187012 121.065697 15323.568359 121.097702 11818.442383 121.102097 169092.6875 123.081398 15337.859375 129.958206 7215.564453 133.066101 11154.594727 133.102097 25628.068359 134.073593 25919.478516 135.081299 47116.152344 135.117798 22638.226562 137.097 19473.859375 145.065796 15064.000977 145.3815 6913.131348 147.081406 57834.480469 147.117599 15469.693359 147.497299 6869.127441 148.089401 6068.943848 149.097 78575.554688 151.112701 173019.84375 154.731506 6092.488281 159.081604 14246.370117 159.117798 6993.057617 161.097107 39953.292969 161.133606 11960.472656 163.076294 22395.294922 163.112793 64922.347656 163.988907 5874.693848 165.128403 13983.168945 167.107498 32565.292969 173.097198 12064.188477 173.133606 6792.576172 175.076706 7322.880371 175.112793 20122.910156 177.128403 56092.113281 179.107697 24750.976562 181.123901 9424.426758 189.128296 23394.105469 195.102707 9655.589844 199.149506 9291.882812 201.128296 10868.505859 203.144104 20182.820312 207.102402 7568.067871 217.159897 42206.046875 221.118195 7037.682129 243.175095 8768.141602 253.196503 14266.508789 255.211395 14641.819336 271.206909 78618.609375 276.182587 5957.231445 303.541687 6583.774414 315.196808 20220.884766 333.207611 13296.250977 END IONS BEGIN IONS TITLE=CCMSLIB00012060180 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-HpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCC/C=C\C[C@H](OO)/C=C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=ZIOZYRSDNLNNNJ-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060180 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060180 SCANS=1 50.520302 2746.384766 52.648602 2437.176025 53.834301 2879.875732 57.034401 17357.484375 57.481499 2777.539551 59.013699 35355.25 67.018799 9428.949219 69.0345 5089.795898 71.013802 4503.731934 73.251404 2683.438232 75.209801 2577.967285 83.050102 12646.913086 91.055099 7928.01123 93.031403 2756.351807 93.0345 11231.606445 94.254799 2674.159668 95.050201 6543.571289 105.071198 2849.996094 106.042397 3415.575684 107.050201 4141.473633 107.086502 17321.105469 109.065903 2938.340576 111.688004 2489.439209 116.128899 2865.074707 118.151802 2884.026855 119.050003 4456.644043 121.065399 3690.901611 121.684402 2918.679688 122.072098 2560.536621 133.065704 3569.137695 133.102097 9786.896484 134.073502 11720.425781 134.473602 3241.17041 135.117905 15873.349609 137.092407 2941.679443 137.097107 24278.646484 139.112701 16249.996094 145.065903 5046.537598 147.081406 19854.884766 149.097107 5136.133789 151.1129 5648.111328 153.121597 5229.125 153.128403 135722.390625 156.215698 2648.69165 156.947006 2609.518311 159.081497 2694.340332 161.097198 21679.15625 163.076401 13911.475586 163.1129 7500.477051 163.149704 2897.004883 165.128296 10283.208984 167.108093 3443.960205 177.128494 5540.42334 179.107605 16094.55957 179.144104 57141.507812 205.159607 5220.649414 219.1754 19969.953125 231.1745 2951.005859 239.110901 3321.682129 245.191101 5653.825195 255.212006 7086.250977 273.222595 58053.472656 299.202209 3579.555176 306.822693 3020.365234 317.211792 8874.582031 335.221008 2763.233887 340.923706 2915.489746 END IONS BEGIN IONS TITLE=CCMSLIB00012060181 PEPMASS=315.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=12-oxoEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(O)=O)=O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=LQOPAINNMJNPAE-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060181 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060181 SCANS=1 50.520401 4091.406006 52.293701 2676.897705 57.034401 30398.105469 59.013699 39521.738281 67.018799 4220.828613 68.691299 2786.630127 70.073997 2989.025879 74.130203 3217.51709 78.959099 5112.602539 81.034599 4590.333496 83.050102 34062.179688 88.305603 2675.425537 91.055397 2871.111084 93.0345 8971.37207 95.050003 9777.451172 96.260803 2610.165283 96.969498 7693.243652 105.0709 4289.035645 106.042397 5943.077148 107.050201 5099.591797 107.086502 42969.894531 109.065697 9635.151367 109.102097 14076.848633 111.081596 3310.197998 119.050201 2777.89917 119.0867 4958.020508 121.102303 8864.458008 122.594803 2956.958496 123.555199 2670.859619 133.065598 4176.987793 133.102295 10760.935547 135.081406 18249.869141 135.117905 12591.435547 137.097107 5797.847656 145.065704 6137.172363 147.081497 4616.880859 147.118103 4087.282959 149.096893 9871.085938 151.112701 148948.375 159.081604 3783.371582 159.117599 3158.335693 161.097198 26499.902344 161.133408 19880.115234 163.076401 30908.960938 163.112503 8302.595703 165.128403 3353.767578 175.1129 6111.882812 176.012894 2630.003174 177.128403 54721.503906 179.107697 18475.226562 187.112396 4418.197266 188.121307 2863.520508 189.128403 5364.229004 191.143906 3410.931396 198.918198 5308.529297 203.144196 9002.842773 213.128494 4829.399414 216.152206 2860.138672 217.159805 27557.798828 253.195999 12031.548828 271.206787 227456.453125 297.186188 13225.831055 300.37561 2971.498291 309.887695 2958.390869 315.196686 157093.390625 END IONS BEGIN IONS TITLE=CCMSLIB00012060182 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13,20-DiHDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCC(O)/C=C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC([O-])=O INCHI=InChI=1S/C22H32O4/c1-2-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-3-5-7-9-15-19-22(25)26/h3-4,7-14,16,18,20-21,23-24H,2,5-6,15,17,19H2,1H3,(H,25,26)/p-1/b4-3-,9-7-,11-10-,13-8-,16-12+,18-14+ INCHIAUX=JWQAHQMZDWFYAX-JNUTWKOSSA-M PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060182 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060182 SCANS=1 52.526901 2752.454102 52.649899 2423.208496 57.0345 17532.742188 58.950298 2421.603271 59.013802 60252.03125 60.671299 2478.956543 61.137798 2904.512451 61.321098 2713.887451 67.055298 3745.799561 69.034599 10777.321289 71.013901 3871.300293 71.050201 38110.992188 78.006203 2433.731689 78.053802 2446.849854 78.829498 2657.067383 81.034599 3222.185059 83.050201 19725.871094 85.053802 2588.414307 87.725899 2613.404053 91.055298 5685.052734 93.0345 18967.572266 93.0709 5231.46875 95.050201 10361.763672 97.065804 22011.837891 99.926003 3232.095215 100.933502 4312.75 105.070801 3190.009521 106.042603 3586.11499 107.050201 7274.180664 107.086601 19071.550781 109.065804 23087.845703 110.037201 3310.925293 113.060799 5225.874512 115.125603 2620.224854 116.928497 3224.381348 119.050301 8557.685547 119.086601 14630.09082 121.065903 23442.898438 121.102203 43732.570312 123.045097 18385.564453 123.081497 19470.726562 133.102203 22119.828125 134.073807 4397.764648 135.081299 6810.151855 135.117996 5935.259766 137.097198 19756.189453 141.055695 11347.301758 145.102203 4374.573242 147.081604 8215.59082 147.117905 19692.029297 148.089294 20587.966797 149.097198 26177.189453 149.133606 30919.726562 153.092102 16175.75 159.082001 2973.059814 159.117996 17203.851562 161.097107 3635.61377 161.133606 10141.365234 163.113007 12407.954102 165.091995 15610.988281 166.099899 146410.625 171.1185 3877.283936 173.096603 3427.213135 173.133499 7012.273926 175.112701 16822.226562 177.091995 9258.834961 177.128204 5586.630371 181.087006 3844.309814 185.133804 3171.464111 187.149094 11634.167969 189.128693 7360.076172 189.164993 5165.77832 191.107498 5979.466797 191.144302 6165.731934 193.123398 370802.34375 199.149307 11242.986328 201.128906 2670.235107 203.108307 2981.639893 203.144104 3296.598633 206.130798 6625.629395 207.138794 4428.976562 213.1651 4768.99707 215.1436 4386.472168 221.118607 7662.498535 225.165405 5302.044922 233.154694 37643.839844 237.150101 5086.659668 239.144196 3576.097412 239.180298 17019.630859 241.196198 3503.118652 243.175201 8304.233398 253.196503 2864.501709 257.19101 28123.587891 259.169403 3830.316895 261.148895 6876.124023 271.207092 3237.956055 279.211792 24879.701172 283.170013 7837.398926 287.165192 10288.761719 297.22229 54505.398438 301.180908 17770.621094 315.196014 2913.553467 315.232605 10790.024414 323.201813 20231.429688 341.212402 43108.542969 359.222687 123565.25 END IONS BEGIN IONS TITLE=CCMSLIB00012060183 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=13-HpDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C/C=C\C=C\C(OO)C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-9-12-15-18-21(26-25)19-16-13-10-7-6-8-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=OEAIFFZXNGKGKJ-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060183 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193.123703 5300.786133 203.144302 4941.956055 205.123199 6496.035645 207.139008 5522.79248 215.144196 3194.950195 233.118301 3358.584961 243.175903 11096.383789 279.211609 2870.788818 281.227997 5897.902832 297.222687 17515.59375 341.212708 5521.855469 351.768494 2785.380127 359.222595 4646.034668 END IONS BEGIN IONS TITLE=CCMSLIB00012060188 PEPMASS=333.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=14-HpEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C=C\C(OO)C/C=C/C/C=C\C/C=C\CCCC(O)=O INCHI=InChI=1S/C20H30O4/c1-2-3-4-13-16-19(24-23)17-14-11-9-7-5-6-8-10-12-15-18-20(21)22/h3-5,7-8,10-11,13-14,16,19,23H,2,6,9,12,15,17-18H2,1H3,(H,21,22)/b4-3-,7-5-,10-8-,14-11+,16-13+ INCHIAUX=COEIBNZIAHZZOL-AEJWPDCQSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060188 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060188 SCANS=1 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216.115402 14240.660156 217.087006 15440.307617 219.139206 5491.649414 222.126297 3357.446289 223.097702 30586.265625 223.133896 20899.380859 232.147003 6924.957031 233.118301 13729.701172 233.154602 7913.198242 235.097504 105862.382812 235.134201 3936.316895 235.985596 3194.786377 251.128693 20063.341797 262.49469 2661.821045 269.190887 22152.318359 271.170288 3378.310547 287.201813 129097.789062 289.180206 3908.838379 305.213715 3998.595215 313.181 13235.101562 331.191589 150896.09375 333.907593 3390.677002 349.202301 75359.898438 END IONS BEGIN IONS TITLE=CCMSLIB00012060205 PEPMASS=315.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=15-oxoEPE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\CC(/C=C/C=C/C/C=C\C/C=C\CCCC(O)=O)=O 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2775.270508 315.196503 159370.96875 END IONS BEGIN IONS TITLE=CCMSLIB00012060206 PEPMASS=359.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=16-HpDHA [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CC/C=C\C=C\C(OO)C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O INCHI=InChI=1S/C22H32O4/c1-2-3-4-15-18-21(26-25)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(23)24/h3-4,6-9,12-16,18,21,25H,2,5,10-11,17,19-20H2,1H3,(H,23,24)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CKZSGIYGQCNFBU-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060206 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060206 SCANS=1 52.048698 2459.475098 54.338402 2391.18457 57.034401 12605.813477 57.641701 2257.64502 58.893799 2693.035645 59.013599 51027.597656 65.039497 4836.467773 65.678299 2594.227539 67.0187 11349.12207 67.055298 4163.9375 67.629097 2796.604492 69.034401 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132.722397 2598.145752 133.102097 8110.840332 135.117798 15302.892578 145.102005 8342.240234 147.080902 3429.19458 147.118103 6009.953125 149.097107 14878.390625 152.047806 8021.104004 159.117905 4001.850586 161.133301 8855.735352 162.705704 2678.690674 165.101898 2753.14917 171.117798 37101.359375 187.149399 8886.875 189.128296 3492.41748 189.1651 3813.292725 201.164902 4344.748535 241.126007 2754.350342 243.175095 3435.984863 279.212006 10427.105469 280.289398 2962.567871 297.223389 5782.242676 317.027802 2521.834961 341.212708 5521.855469 359.222595 4646.034668 END IONS BEGIN IONS TITLE=CCMSLIB00012060235 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=8-HpETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OO INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 INCHIAUX=QQUFCXFFOZDXLA-VYOQERLCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060235 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060235 SCANS=1 50.520199 3809.108398 53.653099 3242.098145 54.063099 2393.089111 54.2934 2546.566895 57.034401 12335.212891 57.035801 3369.23999 57.5485 2611.012939 59.013699 3061.48584 60.722198 2305.644287 62.332699 2678.228516 69.034401 3228.198486 72.002098 2472.73584 73.873901 2497.240479 83.050102 6183.922363 107.050003 5901.462891 109.065697 25316.40625 111.044998 7368.277832 119.702797 2414.236084 123.081398 3782.976074 125.096802 4340.941406 127.076202 4118.835938 135.117996 4360.462891 151.076294 4284.604004 153.417099 3103.022217 155.071198 6072.886719 161.133698 6624.595215 163.1492 70502.664062 169.086807 9070.188477 190.137207 3038.260498 191.144196 5241.628906 205.1595 4109.560547 245.191498 3903.221436 255.212006 5142.80957 257.227692 12094.682617 273.222809 15070.482422 299.202209 3911.978027 312.13501 3055.717529 317.212494 11025.892578 335.222809 7102.063965 END IONS BEGIN IONS TITLE=CCMSLIB00012060236 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Negative ORGANISM=NEO-MSMS NAME=9,15-DiHETE [M-H]- PI=J.M.Galano DATACOLLECTOR=A.Elloumi SMILES=CCCCCC(/C=C/C=C\CC(O)/C=C/C=C\CCCC(O)=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)15-10-7-11-16-19(22)14-9-5-4-6-12-17-20(23)24/h4-5,7,9-11,14-15,18-19,21-22H,2-3,6,8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-7-,14-9+,15-10+ INCHIAUX=VBQUXWAGWFCNLJ-FTHUVOQHSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00012060236 USI=mzspec:GNPS:NEO-MSMS:accession:CCMSLIB00012060236 SCANS=1 57.0345 188720.09375 57.615501 5082.583496 58.005901 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